CID 135630207

478256-11-0

Structural Information

Molecular Formula
C19H18N4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=CC(=C3O)CC=C
InChI
InChI=1S/C19H18N4OS/c1-3-6-14-8-5-10-16(17(14)24)12-20-23-18(21-22-19(23)25)15-9-4-7-13(2)11-15/h3-5,7-12,24H,1,6H2,2H3,(H,22,25)/b20-12+
InChIKey
SPQGFYOTDIUATH-UDWIEESQSA-N
Compound name
4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.12012 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12740 184.0
[M+Na]+ 373.10934 194.5
[M-H]- 349.11284 189.8
[M+NH4]+ 368.15394 195.0
[M+K]+ 389.08328 185.1
[M+H-H2O]+ 333.11738 174.7
[M+HCOO]- 395.11832 200.3
[M+CH3COO]- 409.13397 194.0
[M+Na-2H]- 371.09479 182.8
[M]+ 350.11957 185.6
[M]- 350.12067 185.6
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.