PubChemLite - Schembl4800089 (C23H19F3N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CNCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F)F

InChI

InChI=1S/C23H19F3N4O2/c24-17-4-1-14(2-5-17)9-27-10-16-13-30(12-15-3-6-18(25)7-20(15)26)22-11-28-21(8-19(16)22)23(31)29-32/h1-8,11,13,27,32H,9-10,12H2,(H,29,31)

InChIKey

IPFLQOBPXWWFCZ-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-N-hydroxypyrrolo[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]+	441.15328	201.8
[M+Na]+	463.13522	210.9
[M-H]-	439.13872	205.9
[M+NH4]+	458.17982	210.0
[M+K]+	479.10916	202.5
[M+H-H2O]+	423.14326	188.5
[M+HCOO]-	485.14420	220.4
[M+CH3COO]-	499.15985	209.9
[M+Na-2H]-	461.12067	202.5
[M]+	440.14545	201.1
[M]-	440.14655	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15328

201.8

[M+Na]+

463.13522

210.9

[M-H]-

439.13872

205.9

[M+NH4]+

458.17982

210.0

[M+K]+

479.10916

202.5

[M+H-H2O]+

423.14326

188.5

[M+HCOO]-

485.14420

220.4

[M+CH3COO]-

499.15985

209.9

[M+Na-2H]-

461.12067

202.5

[M]+

440.14545

201.1

[M]-

440.14655

201.1

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

Schembl4800089

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe