CID 135511141

Schembl13754885

Structural Information

Molecular Formula
C13H12N2O3S
SMILES
C1=CC=C(C=C1)CCC2=NN=C(S2)/C=C(/C(=O)O)\O
InChI
InChI=1S/C13H12N2O3S/c16-10(13(17)18)8-12-15-14-11(19-12)7-6-9-4-2-1-3-5-9/h1-5,8,16H,6-7H2,(H,17,18)/b10-8-
InChIKey
QAOSCUVSJAVGQC-NTMALXAHSA-N
Compound name
(Z)-2-hydroxy-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.05685 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.064126 161.6
[M+Na]+ 299.046068 168.8
[M-H]- 275.049574 163.4
[M+NH4]+ 294.090673 175.7
[M+K]+ 315.020008 164.0
[M+H-H2O]+ 259.054110 154.2
[M+HCOO]- 321.055051 175.6
[M+CH3COO]- 335.070701 189.6
[M+Na-2H]- 297.031516 160.9
[M]+ 276.05630142 162.8
[M]- 276.05739858 162.8
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

patents stripe