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]+ 264.03252 154.7
[M+Na]+ 286.01446 164.5
[M-H]- 262.01796 162.3
[M+NH4]+ 281.05906 172.1
[M+K]+ 301.98840 163.8
[M+H-H2O]+ 246.02250 150.3
[M+HCOO]- 308.02344 170.8
[M+CH3COO]- 322.03909 168.0
[M+Na-2H]- 283.99991 156.5
[M]+ 263.02469 160.0
[M]- 263.02579 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.