PubChemLite - Schembl4804475 (C18H17F2N5O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1F)F)CN2C=C(C3=CC(=NC=C32)C(=O)NO)CNCC(=O)N

InChI

InChI=1S/C18H17F2N5O3/c19-12-2-1-10(14(20)3-12)8-25-9-11(5-22-7-17(21)26)13-4-15(18(27)24-28)23-6-16(13)25/h1-4,6,9,22,28H,5,7-8H2,(H2,21,26)(H,24,27)

InChIKey

WQVLWAJCPIIZSG-UHFFFAOYSA-N

Compound name

3-[[(2-amino-2-oxoethyl)amino]methyl]-1-[(2,4-difluorophenyl)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]+	390.13722	186.3
[M+Na]+	412.11916	194.3
[M-H]-	388.12266	188.3
[M+NH4]+	407.16376	196.2
[M+K]+	428.09310	188.7
[M+H-H2O]+	372.12720	175.3
[M+HCOO]-	434.12814	206.4
[M+CH3COO]-	448.14379	226.5
[M+Na-2H]-	410.10461	187.5
[M]+	389.12939	185.6
[M]-	389.13049	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.13722

186.3

[M+Na]+

412.11916

194.3

[M-H]-

388.12266

188.3

[M+NH4]+

407.16376

196.2

[M+K]+

428.09310

188.7

[M+H-H2O]+

372.12720

175.3

[M+HCOO]-

434.12814

206.4

[M+CH3COO]-

448.14379

226.5

[M+Na-2H]-

410.10461

187.5

[M]+

389.12939

185.6

[M]-

389.13049

185.6

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

Schembl4804475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe