PubChemLite - 1-piperazinesulfonamide, 4-[2-[4-fluoro-7-(1h-1,2,4-triazol-1-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]-1,2-dioxoethyl]-n,n-dimethyl- (C17H19FN8O4S)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)N1CCN(CC1)C(=O)C(=O)C2=CNC3=C2C(=CN=C3N4C=NC=N4)F

InChI

InChI=1S/C17H19FN8O4S/c1-23(2)31(29,30)25-5-3-24(4-6-25)17(28)15(27)11-7-20-14-13(11)12(18)8-21-16(14)26-10-19-9-22-26/h7-10,20H,3-6H2,1-2H3

InChIKey

BDYLWWWCCUQSGM-UHFFFAOYSA-N

Compound name

4-[2-[4-fluoro-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N,N-dimethylpiperazine-1-sulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	451.13068	199.6
[M+Na]+	473.11262	207.9
[M-H]-	449.11612	202.4
[M+NH4]+	468.15722	203.6
[M+K]+	489.08656	203.4
[M+H-H2O]+	433.12066	190.1
[M+HCOO]-	495.12160	205.9
[M+CH3COO]-	509.13725	228.7
[M+Na-2H]-	471.09807	197.6
[M]+	450.12285	201.5
[M]-	450.12395	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.13068

199.6

[M+Na]+

473.11262

207.9

[M-H]-

449.11612

202.4

[M+NH4]+

468.15722

203.6

[M+K]+

489.08656

203.4

[M+H-H2O]+

433.12066

190.1

[M+HCOO]-

495.12160

205.9

[M+CH3COO]-

509.13725

228.7

[M+Na-2H]-

471.09807

197.6

[M]+

450.12285

201.5

[M]-

450.12395

201.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-piperazinesulfonamide, 4-[2-[4-fluoro-7-(1h-1,2,4-triazol-1-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]-1,2-dioxoethyl]-n,n-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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