PubChemLite - Schembl4800744 (C22H20F2N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=N1)CNCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C22H20F2N6O2/c1-13-6-27-17(9-26-13)8-25-7-15-12-30(11-14-2-3-16(23)4-19(14)24)21-10-28-20(5-18(15)21)22(31)29-32/h2-6,9-10,12,25,32H,7-8,11H2,1H3,(H,29,31)

InChIKey

QHSVLDPANXJSOP-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]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]+	439.16888	203.1
[M+Na]+	461.15082	212.6
[M-H]-	437.15432	206.3
[M+NH4]+	456.19542	208.7
[M+K]+	477.12476	204.1
[M+H-H2O]+	421.15886	189.6
[M+HCOO]-	483.15980	220.4
[M+CH3COO]-	497.17545	210.7
[M+Na-2H]-	459.13627	205.2
[M]+	438.16105	204.1
[M]-	438.16215	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.16888

203.1

[M+Na]+

461.15082

212.6

[M-H]-

437.15432

206.3

[M+NH4]+

456.19542

208.7

[M+K]+

477.12476

204.1

[M+H-H2O]+

421.15886

189.6

[M+HCOO]-

483.15980

220.4

[M+CH3COO]-

497.17545

210.7

[M+Na-2H]-

459.13627

205.2

[M]+

438.16105

204.1

[M]-

438.16215

204.1

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

Schembl4800744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe