CID 135616125

478255-17-3

Structural Information

Molecular Formula
C18H15ClN4OS
SMILES
C=CCC1=C(C(=CC=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl)O
InChI
InChI=1S/C18H15ClN4OS/c1-2-5-12-6-3-8-14(16(12)24)11-20-23-17(21-22-18(23)25)13-7-4-9-15(19)10-13/h2-4,6-11,24H,1,5H2,(H,22,25)/b20-11+
InChIKey
CRZSRKREOHZDBX-RGVLZGJSSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-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

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.07280 186.5
[M+Na]+ 393.05474 197.9
[M-H]- 369.05824 192.3
[M+NH4]+ 388.09934 197.6
[M+K]+ 409.02868 187.6
[M+H-H2O]+ 353.06278 177.7
[M+HCOO]- 415.06372 198.4
[M+CH3COO]- 429.07937 196.5
[M+Na-2H]- 391.04019 185.2
[M]+ 370.06497 189.7
[M]- 370.06607 189.7
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.