CID 6879778

4-((4-isopropylbenzylidene)amino)-5-(2-methoxyphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C19H20N4OS
SMILES
CC(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3OC
InChI
InChI=1S/C19H20N4OS/c1-13(2)15-10-8-14(9-11-15)12-20-23-18(21-22-19(23)25)16-6-4-5-7-17(16)24-3/h4-13H,1-3H3,(H,22,25)/b20-12+
InChIKey
PEJPPOATOHQNIZ-UDWIEESQSA-N
Compound name
3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.13577 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14305 184.0
[M+Na]+ 375.12499 193.5
[M-H]- 351.12849 190.9
[M+NH4]+ 370.16959 195.4
[M+K]+ 391.09893 186.2
[M+H-H2O]+ 335.13303 174.3
[M+HCOO]- 397.13397 200.7
[M+CH3COO]- 411.14962 194.3
[M+Na-2H]- 373.11044 183.0
[M]+ 352.13522 187.2
[M]- 352.13632 187.2
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.