PubChemLite - Schembl4799895 (C21H23F2N5O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C21H23F2N5O2/c1-26-4-6-27(7-5-26)11-15-13-28(12-14-2-3-16(22)8-18(14)23)20-10-24-19(9-17(15)20)21(29)25-30/h2-3,8-10,13,30H,4-7,11-12H2,1H3,(H,25,29)

InChIKey

IVRMEXKZHJSKFD-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide

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]+	416.18926	199.8
[M+Na]+	438.17120	207.7
[M-H]-	414.17470	201.8
[M+NH4]+	433.21580	206.5
[M+K]+	454.14514	199.8
[M+H-H2O]+	398.17924	186.5
[M+HCOO]-	460.18018	212.1
[M+CH3COO]-	474.19583	206.7
[M+Na-2H]-	436.15665	198.2
[M]+	415.18143	196.8
[M]-	415.18253	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.18926

199.8

[M+Na]+

438.17120

207.7

[M-H]-

414.17470

201.8

[M+NH4]+

433.21580

206.5

[M+K]+

454.14514

199.8

[M+H-H2O]+

398.17924

186.5

[M+HCOO]-

460.18018

212.1

[M+CH3COO]-

474.19583

206.7

[M+Na-2H]-

436.15665

198.2

[M]+

415.18143

196.8

[M]-

415.18253

196.8

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

Schembl4799895

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe