CID 6880432

478255-22-0

Structural Information

Molecular Formula
C18H15ClN4OS
SMILES
COC1=CC=CC=C1/C=C/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H15ClN4OS/c1-24-16-10-3-2-6-13(16)8-5-11-20-23-17(21-22-18(23)25)14-7-4-9-15(19)12-14/h2-12H,1H3,(H,22,25)/b8-5+,20-11+
InChIKey
GDLRBJNQLAYMDP-JNJFRLMHSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.06552 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.07280 186.6
[M+Na]+ 393.05474 197.7
[M-H]- 369.05824 193.3
[M+NH4]+ 388.09934 198.1
[M+K]+ 409.02868 188.2
[M+H-H2O]+ 353.06278 177.1
[M+HCOO]- 415.06372 199.9
[M+CH3COO]- 429.07937 196.9
[M+Na-2H]- 391.04019 186.3
[M]+ 370.06497 191.0
[M]- 370.06607 191.0
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.