CID 6889555

4-((2-chlorobenzylidene)amino)-5-(3-isopropoxyphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C18H17ClN4OS
SMILES
CC(C)OC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C18H17ClN4OS/c1-12(2)24-15-8-5-7-13(10-15)17-21-22-18(25)23(17)20-11-14-6-3-4-9-16(14)19/h3-12H,1-2H3,(H,22,25)/b20-11+
InChIKey
AYUHTQHDEMVMKK-RGVLZGJSSA-N
Compound name
4-[(E)-(2-chlorophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.08115 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08843 186.2
[M+Na]+ 395.07037 196.5
[M-H]- 371.07387 193.0
[M+NH4]+ 390.11497 197.6
[M+K]+ 411.04431 188.2
[M+H-H2O]+ 355.07841 176.8
[M+HCOO]- 417.07935 198.4
[M+CH3COO]- 431.09500 196.3
[M+Na-2H]- 393.05582 185.1
[M]+ 372.08060 190.9
[M]- 372.08170 190.9
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.