CID 135603323

497921-87-6

Structural Information

Molecular Formula
C17H16N4O2S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)O
InChI
InChI=1S/C17H16N4O2S/c1-2-23-15-5-3-4-13(10-15)16-19-20-17(24)21(16)18-11-12-6-8-14(22)9-7-12/h3-11,22H,2H2,1H3,(H,20,24)/b18-11+
InChIKey
ITBOXPWBAJKLFV-WOJGMQOQSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0994 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10668 178.4
[M+Na]+ 363.08862 188.3
[M-H]- 339.09212 184.1
[M+NH4]+ 358.13322 189.5
[M+K]+ 379.06256 180.7
[M+H-H2O]+ 323.09666 169.0
[M+HCOO]- 385.09760 195.4
[M+CH3COO]- 399.11325 188.7
[M+Na-2H]- 361.07407 179.1
[M]+ 340.09885 180.9
[M]- 340.09995 180.9
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.