CID 43327447

1097005-91-8

Structural Information

Molecular Formula
C12H9NO4S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NC(=CS3)CC(=O)O
InChI
InChI=1S/C12H9NO4S/c14-11(15)4-8-5-18-12(13-8)7-1-2-9-10(3-7)17-6-16-9/h1-3,5H,4,6H2,(H,14,15)
InChIKey
ZYUQPTVVOCTKKL-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.02524 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.032516 154.7
[M+Na]+ 286.014458 164.5
[M-H]- 262.017964 162.3
[M+NH4]+ 281.059063 172.1
[M+K]+ 301.988398 163.8
[M+H-H2O]+ 246.022500 150.3
[M+HCOO]- 308.023441 170.8
[M+CH3COO]- 322.039091 168.0
[M+Na-2H]- 283.999906 156.5
[M]+ 263.02469142 160.0
[M]- 263.02578858 160.0
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.