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]+ 466.073496 205.4
[M+Na]+ 488.055438 215.4
[M-H]- 464.058944 216.5
[M+NH4]+ 483.100043 211.2
[M+K]+ 504.029378 210.6
[M+H-H2O]+ 448.063480 196.0
[M+HCOO]- 510.064421 214.3
[M+CH3COO]- 524.080071 214.3
[M+Na-2H]- 486.040886 204.2
[M]+ 465.06567142 212.5
[M]- 465.06676858 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.