CID 1385402

477330-34-0

Structural Information

Molecular Formula
C24H19ClN4O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H19ClN4O3S/c1-15-2-9-19(10-3-15)29-23(16-4-6-17(25)7-5-16)27-28-24(29)33-13-22(30)26-18-8-11-20-21(12-18)32-14-31-20/h2-12H,13-14H2,1H3,(H,26,30)
InChIKey
NYHOAAYWHGKQFF-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.08664 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.09392 210.7
[M+Na]+ 501.07586 226.8
[M+NH4]+ 496.12046 217.8
[M+K]+ 517.04980 220.4
[M-H]- 477.07936 220.3
[M+Na-2H]- 499.06131 218.4
[M]+ 478.08609 216.6
[M]- 478.08719 216.6
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.