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 163.8
[M+Na]+ 309.05560 171.3
[M-H]- 285.05910 171.1
[M+NH4]+ 304.10020 180.8
[M+K]+ 325.02954 168.4
[M+H-H2O]+ 269.06364 158.2
[M+HCOO]- 331.06458 178.3
[M+CH3COO]- 345.08023 175.6
[M+Na-2H]- 307.04105 164.6
[M]+ 286.06583 166.3
[M]- 286.06693 166.3
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.