CID 3035342

29213-05-6

Structural Information

Molecular Formula
C11H11N3O2S
SMILES
C=CCN1C(=NNC1=S)C2=C(C=CC=C2O)O
InChI
InChI=1S/C11H11N3O2S/c1-2-6-14-10(12-13-11(14)17)9-7(15)4-3-5-8(9)16/h2-5,15-16H,1,6H2,(H,13,17)
InChIKey
PRSZKBOCXPFMMP-UHFFFAOYSA-N
Compound name
3-(2,6-dihydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.0572 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.064476 154.4
[M+Na]+ 272.046418 165.6
[M-H]- 248.049924 154.7
[M+NH4]+ 267.091023 168.7
[M+K]+ 288.020358 158.3
[M+H-H2O]+ 232.054460 147.6
[M+HCOO]- 294.055401 167.9
[M+CH3COO]- 308.071051 184.7
[M+Na-2H]- 270.031866 153.9
[M]+ 249.05665142 154.6
[M]- 249.05774858 154.6
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.