PubChemLite - Schembl4805275 (C23H22F2N6O2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)NN=C2CNCC3=CN(C4=CN=C(C=C43)C(=O)NO)CC5=C(C=C(C=C5)F)F

InChI

InChI=1S/C23H22F2N6O2/c24-15-5-4-13(18(25)6-15)11-31-12-14(17-7-20(23(32)30-33)27-10-22(17)31)8-26-9-21-16-2-1-3-19(16)28-29-21/h4-7,10,12,26,33H,1-3,8-9,11H2,(H,28,29)(H,30,32)

InChIKey

KCXQQXFCZNTAKS-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethylamino)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]+	453.18450	198.8
[M+Na]+	475.16644	206.8
[M-H]-	451.16994	202.9
[M+NH4]+	470.21104	207.9
[M+K]+	491.14038	199.1
[M+H-H2O]+	435.17448	188.0
[M+HCOO]-	497.17542	214.8
[M+CH3COO]-	511.19107	206.4
[M+Na-2H]-	473.15189	196.5
[M]+	452.17667	198.4
[M]-	452.17777	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.18450

198.8

[M+Na]+

475.16644

206.8

[M-H]-

451.16994

202.9

[M+NH4]+

470.21104

207.9

[M+K]+

491.14038

199.1

[M+H-H2O]+

435.17448

188.0

[M+HCOO]-

497.17542

214.8

[M+CH3COO]-

511.19107

206.4

[M+Na-2H]-

473.15189

196.5

[M]+

452.17667

198.4

[M]-

452.17777

198.4

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

Schembl4805275

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe