CID 6878956

478255-21-9

Structural Information

Molecular Formula
C18H17ClN4S
SMILES
CC(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H17ClN4S/c1-12(2)14-8-6-13(7-9-14)11-20-23-17(21-22-18(23)24)15-4-3-5-16(19)10-15/h3-12H,1-2H3,(H,22,24)/b20-11+
InChIKey
KGAFMKOOYKXLGT-RGVLZGJSSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.08624 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09352 183.2
[M+Na]+ 379.07546 198.9
[M+NH4]+ 374.12006 191.0
[M+K]+ 395.04940 189.6
[M-H]- 355.07896 188.6
[M+Na-2H]- 377.06091 192.2
[M]+ 356.08569 187.8
[M]- 356.08679 187.8
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.