PubChemLite - Schembl4806235 (C22H25F2N5O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=CN(C3=CN=C(C=C32)C(=O)NOC)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C22H25F2N5O2/c1-27-5-7-28(8-6-27)12-16-14-29(13-15-3-4-17(23)9-19(15)24)21-11-25-20(10-18(16)21)22(30)26-31-2/h3-4,9-11,14H,5-8,12-13H2,1-2H3,(H,26,30)

InChIKey

PPXUERDHOLGRPJ-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-methoxy-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]+	430.20491	204.5
[M+Na]+	452.18685	212.3
[M-H]-	428.19035	207.5
[M+NH4]+	447.23145	211.2
[M+K]+	468.16079	204.9
[M+H-H2O]+	412.19489	190.5
[M+HCOO]-	474.19583	217.8
[M+CH3COO]-	488.21148	211.5
[M+Na-2H]-	450.17230	202.6
[M]+	429.19708	203.4
[M]-	429.19818	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.20491

204.5

[M+Na]+

452.18685

212.3

[M-H]-

428.19035

207.5

[M+NH4]+

447.23145

211.2

[M+K]+

468.16079

204.9

[M+H-H2O]+

412.19489

190.5

[M+HCOO]-

474.19583

217.8

[M+CH3COO]-

488.21148

211.5

[M+Na-2H]-

450.17230

202.6

[M]+

429.19708

203.4

[M]-

429.19818

203.4

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

Schembl4806235

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe