CID 6861315

5-(2-chlorophenyl)-4-((4-ethoxybenzylidene)amino)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C17H15ClN4OS
SMILES
CCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C17H15ClN4OS/c1-2-23-13-9-7-12(8-10-13)11-19-22-16(20-21-17(22)24)14-5-3-4-6-15(14)18/h3-11H,2H2,1H3,(H,21,24)/b19-11+
InChIKey
DXEVMFQTSJLAGK-YBFXNURJSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.06552 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07280 182.2
[M+Na]+ 381.05474 193.4
[M-H]- 357.05824 189.0
[M+NH4]+ 376.09934 194.2
[M+K]+ 397.02868 184.7
[M+H-H2O]+ 341.06278 172.8
[M+HCOO]- 403.06372 195.7
[M+CH3COO]- 417.07937 192.9
[M+Na-2H]- 379.04019 182.5
[M]+ 358.06497 187.1
[M]- 358.06607 187.1
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.