CID 3869185

540775-07-3

Structural Information

Molecular Formula
C21H20ClN3OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H20ClN3OS2/c1-3-12-25-20(14-27-18-10-4-15(2)5-11-18)23-24-21(25)28-13-19(26)16-6-8-17(22)9-7-16/h3-11H,1,12-14H2,2H3
InChIKey
SDDVBGAFXOPTRO-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-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

429.07364 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.08092 197.3
[M+Na]+ 452.06286 207.5
[M-H]- 428.06636 203.5
[M+NH4]+ 447.10746 207.2
[M+K]+ 468.03680 197.8
[M+H-H2O]+ 412.07090 188.8
[M+HCOO]- 474.07184 202.6
[M+CH3COO]- 488.08749 206.1
[M+Na-2H]- 450.04831 192.7
[M]+ 429.07309 204.5
[M]- 429.07419 204.5
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.