CID 4637718

538337-57-4

Structural Information

Molecular Formula
C20H18ClN3OS2
SMILES
C=CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)Cl)CSC3=CC=CC=C3
InChI
InChI=1S/C20H18ClN3OS2/c1-2-12-24-19(14-26-17-6-4-3-5-7-17)22-23-20(24)27-13-18(25)15-8-10-16(21)11-9-15/h2-11H,1,12-14H2
InChIKey
ZEFMBVDUJJROTQ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.05798 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.065256 193.0
[M+Na]+ 438.047198 202.9
[M-H]- 414.050704 199.0
[M+NH4]+ 433.091803 203.2
[M+K]+ 454.021138 193.5
[M+H-H2O]+ 398.055240 184.5
[M+HCOO]- 460.056181 198.7
[M+CH3COO]- 474.071831 202.0
[M+Na-2H]- 436.032646 189.5
[M]+ 415.05743142 199.5
[M]- 415.05852858 199.5
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.