CID 1285027

476483-73-5

Structural Information

Molecular Formula
C22H16ClN7OS
SMILES
C1=CC(=CC=C1N2C(=NN=C2SCC(=O)NC3=CC4=C(C=C3)C=NN4)C5=CC=NC=C5)Cl
InChI
InChI=1S/C22H16ClN7OS/c23-16-2-5-18(6-3-16)30-21(14-7-9-24-10-8-14)28-29-22(30)32-13-20(31)26-17-4-1-15-12-25-27-19(15)11-17/h1-12H,13H2,(H,25,27)(H,26,31)
InChIKey
JJFSGDMBHYXFOK-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.08255 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.08983 201.3
[M+Na]+ 484.07177 212.7
[M-H]- 460.07527 208.2
[M+NH4]+ 479.11637 206.8
[M+K]+ 500.04571 203.0
[M+H-H2O]+ 444.07981 190.6
[M+HCOO]- 506.08075 210.2
[M+CH3COO]- 520.09640 209.4
[M+Na-2H]- 482.05722 201.7
[M]+ 461.08200 206.6
[M]- 461.08310 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.