CID 135651108

497922-01-7

Structural Information

Molecular Formula
C17H16N4O3S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C17H16N4O3S/c1-2-24-13-5-3-4-12(9-13)16-19-20-17(25)21(16)18-10-11-6-7-14(22)15(23)8-11/h3-10,22-23H,2H2,1H3,(H,20,25)/b18-10+
InChIKey
IVFZQKLHQPDEBG-VCHYOVAHSA-N
Compound name
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.0943 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.101576 181.8
[M+Na]+ 379.083518 191.7
[M-H]- 355.087024 186.5
[M+NH4]+ 374.128123 191.7
[M+K]+ 395.057458 183.9
[M+H-H2O]+ 339.091560 172.8
[M+HCOO]- 401.092501 197.4
[M+CH3COO]- 415.108151 191.5
[M+Na-2H]- 377.068966 181.7
[M]+ 356.09375142 184.3
[M]- 356.09484858 184.3
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.