CID 1583277

477329-49-0

Structural Information

Molecular Formula
C25H22ClN3O2S
SMILES
CCOC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H22ClN3O2S/c1-3-31-22-14-8-18(9-15-22)23(30)16-32-25-28-27-24(19-6-10-20(26)11-7-19)29(25)21-12-4-17(2)5-13-21/h4-15H,3,16H2,1-2H3
InChIKey
JSTWXBKQIZAMNW-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.11212 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.11940 210.7
[M+Na]+ 486.10134 220.2
[M-H]- 462.10484 220.1
[M+NH4]+ 481.14594 218.1
[M+K]+ 502.07528 211.6
[M+H-H2O]+ 446.10938 199.5
[M+HCOO]- 508.11032 220.8
[M+CH3COO]- 522.12597 219.2
[M+Na-2H]- 484.08679 207.2
[M]+ 463.11157 218.2
[M]- 463.11267 218.2
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.