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]+ 277.06413 161.6
[M+Na]+ 299.04607 168.8
[M-H]- 275.04957 163.4
[M+NH4]+ 294.09067 175.7
[M+K]+ 315.02001 164.0
[M+H-H2O]+ 259.05411 154.2
[M+HCOO]- 321.05505 175.6
[M+CH3COO]- 335.07070 189.6
[M+Na-2H]- 297.03152 160.9
[M]+ 276.05630 162.8
[M]- 276.05740 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