CID 1416140

613225-83-5

Structural Information

Molecular Formula
C22H16ClN5O3S
SMILES
C1OC2=C(O1)C=C(C=C2)NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Cl)C5=CC=NC=C5
InChI
InChI=1S/C22H16ClN5O3S/c23-15-1-4-17(5-2-15)28-21(14-7-9-24-10-8-14)26-27-22(28)32-12-20(29)25-16-3-6-18-19(11-16)31-13-30-18/h1-11H,12-13H2,(H,25,29)
InChIKey
BCZUERPTYMZPKK-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.06622 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.07350 205.4
[M+Na]+ 488.05544 215.4
[M-H]- 464.05894 216.5
[M+NH4]+ 483.10004 211.2
[M+K]+ 504.02938 210.6
[M+H-H2O]+ 448.06348 196.0
[M+HCOO]- 510.06442 214.3
[M+CH3COO]- 524.08007 214.3
[M+Na-2H]- 486.04089 204.2
[M]+ 465.06567 212.5
[M]- 465.06677 212.5
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.