CID 6887871

573694-03-8

Structural Information

Molecular Formula
C18H18N4OS
SMILES
CC(C)OC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3
InChI
InChI=1S/C18H18N4OS/c1-13(2)23-16-10-6-9-15(11-16)17-20-21-18(24)22(17)19-12-14-7-4-3-5-8-14/h3-13H,1-2H3,(H,21,24)/b19-12+
InChIKey
PIHAYKRJVZYIJF-XDHOZWIPSA-N
Compound name
4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

338.12012 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12740 178.6
[M+Na]+ 361.10934 192.6
[M+NH4]+ 356.15394 185.5
[M+K]+ 377.08328 184.7
[M-H]- 337.11284 183.4
[M+Na-2H]- 359.09479 187.5
[M]+ 338.11957 182.4
[M]- 338.12067 182.4
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

patents stripe