CID 1555651

477332-91-5

Structural Information

Molecular Formula
C25H23ClN4OS
SMILES
CCC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H23ClN4OS/c1-3-18-6-4-5-7-22(18)27-23(31)16-32-25-29-28-24(19-10-12-20(26)13-11-19)30(25)21-14-8-17(2)9-15-21/h4-15H,3,16H2,1-2H3,(H,27,31)
InChIKey
AZUAZWWMMPUQHO-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1281 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.13538 211.2
[M+Na]+ 485.11732 220.3
[M-H]- 461.12082 220.6
[M+NH4]+ 480.16192 218.6
[M+K]+ 501.09126 210.8
[M+H-H2O]+ 445.12536 200.1
[M+HCOO]- 507.12630 222.2
[M+CH3COO]- 521.14195 219.5
[M+Na-2H]- 483.10277 208.6
[M]+ 462.12755 216.9
[M]- 462.12865 216.9
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.