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]+ 286.053236 161.4
[M+Na]+ 308.035178 171.9
[M-H]- 284.038684 168.2
[M+NH4]+ 303.079783 177.4
[M+K]+ 324.009118 168.0
[M+H-H2O]+ 268.043220 154.8
[M+HCOO]- 330.044161 178.9
[M+CH3COO]- 344.059811 174.1
[M+Na-2H]- 306.020626 165.3
[M]+ 285.04541142 167.3
[M]- 285.04650858 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.