CID 40526

52787-33-4

Structural Information

Molecular Formula
C16H14O3S
SMILES
CC(C1=CC=C(C=C1)C2OC3=CC=CC=C3S2)C(=O)O
InChI
InChI=1S/C16H14O3S/c1-10(15(17)18)11-6-8-12(9-7-11)16-19-13-4-2-3-5-14(13)20-16/h2-10,16H,1H3,(H,17,18)
InChIKey
IGPHQHDMKZAZHP-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzoxathiol-2-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.06638 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07366 162.2
[M+Na]+ 309.05560 174.7
[M+NH4]+ 304.10020 171.1
[M+K]+ 325.02954 168.6
[M-H]- 285.05910 167.2
[M+Na-2H]- 307.04105 167.8
[M]+ 286.06583 165.9
[M]- 286.06693 165.9
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.