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]+ 416.06526 193.0
[M+Na]+ 438.04720 202.9
[M-H]- 414.05070 199.0
[M+NH4]+ 433.09180 203.2
[M+K]+ 454.02114 193.5
[M+H-H2O]+ 398.05524 184.5
[M+HCOO]- 460.05618 198.7
[M+CH3COO]- 474.07183 202.0
[M+Na-2H]- 436.03265 189.5
[M]+ 415.05743 199.5
[M]- 415.05853 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.