CID 4637718

2-((4-allyl-5-((phenylthio)methyl)-4h-1,2,4-triazol-3-yl)thio)-1-(4-chlorophenyl)ethanone

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 194.4
[M+Na]+ 438.04720 209.3
[M+NH4]+ 433.09180 202.0
[M+K]+ 454.02114 197.7
[M-H]- 414.05070 199.1
[M+Na-2H]- 436.03265 202.1
[M]+ 415.05743 199.2
[M]- 415.05853 199.2
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.