CID 6879128

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

Structural Information

Molecular Formula
C20H22N4OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(C)C
InChI
InChI=1S/C20H22N4OS/c1-4-25-18-7-5-6-17(12-18)19-22-23-20(26)24(19)21-13-15-8-10-16(11-9-15)14(2)3/h5-14H,4H2,1-3H3,(H,23,26)/b21-13+
InChIKey
LEBZCMBCJLQYSQ-FYJGNVAPSA-N
Compound name
3-(3-ethoxyphenyl)-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

366.15143 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15871 188.2
[M+Na]+ 389.14065 197.2
[M-H]- 365.14415 194.9
[M+NH4]+ 384.18525 199.0
[M+K]+ 405.11459 189.7
[M+H-H2O]+ 349.14869 178.3
[M+HCOO]- 411.14963 204.5
[M+CH3COO]- 425.16528 198.1
[M+Na-2H]- 387.12610 186.7
[M]+ 366.15088 191.7
[M]- 366.15198 191.7
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.