CID 23645578

4-({5-[(4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)benzenesulfonamide

Structural Information

Molecular Formula

SMILES

C1CC(CCC1N)NC2=NC3=NC=NN3C(=C2)NC4=CC=C(C=C4)S(=O)(=O)N

InChI

InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)

InChIKey

LVRKQJAEQWVSCM-UHFFFAOYSA-N

Compound name

4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 9
Patents: 402.15863 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

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]+	403.16591	185.7
[M+Na]+	425.14785	192.8
[M-H]-	401.15135	191.0
[M+NH4]+	420.19245	192.8
[M+K]+	441.12179	186.0
[M+H-H2O]+	385.15589	176.0
[M+HCOO]-	447.15683	200.1
[M+CH3COO]-	461.17248	193.6
[M+Na-2H]-	423.13330	191.5
[M]+	402.15808	182.9
[M]-	402.15918	182.9

Literature stripe

Patent stripe