CID 6879821

478254-31-8

Structural Information

Molecular Formula
C18H17ClN4S
SMILES
CC(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C18H17ClN4S/c1-12(2)14-9-7-13(8-10-14)11-20-23-17(21-22-18(23)24)15-5-3-4-6-16(15)19/h3-12H,1-2H3,(H,22,24)/b20-11+
InChIKey
LFKZTYIYLDYKRM-RGVLZGJSSA-N
Compound name
3-(2-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 193.8
[M-H]- 355.07896 189.9
[M+NH4]+ 374.12006 195.4
[M+K]+ 395.04940 184.9
[M+H-H2O]+ 339.08350 173.9
[M+HCOO]- 401.08444 195.2
[M+CH3COO]- 415.10009 193.5
[M+Na-2H]- 377.06091 181.9
[M]+ 356.08569 186.6
[M]- 356.08679 186.6
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.