CID 3845617

2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoic acid

Structural Information

Molecular Formula
C15H11NO3S
SMILES
C1=CC=C(C(=C1)CSC2=NC3=CC=CC=C3O2)C(=O)O
InChI
InChI=1S/C15H11NO3S/c17-14(18)11-6-2-1-5-10(11)9-20-15-16-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,17,18)
InChIKey
UIUXINYILGLYBR-UHFFFAOYSA-N
Compound name
2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

285.04596 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.05324 161.4
[M+Na]+ 308.03518 171.9
[M-H]- 284.03868 168.2
[M+NH4]+ 303.07978 177.4
[M+K]+ 324.00912 168.0
[M+H-H2O]+ 268.04322 154.8
[M+HCOO]- 330.04416 178.9
[M+CH3COO]- 344.05981 174.1
[M+Na-2H]- 306.02063 165.3
[M]+ 285.04541 167.3
[M]- 285.04651 167.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.