CID 28752340

2-benzyl-1,3-benzoxazole-5-carboxylic acid

Structural Information

Molecular Formula
C15H11NO3
SMILES
C1=CC=C(C=C1)CC2=NC3=C(O2)C=CC(=C3)C(=O)O
InChI
InChI=1S/C15H11NO3/c17-15(18)11-6-7-13-12(9-11)16-14(19-13)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,17,18)
InChIKey
REBQKSBTSAVKPE-UHFFFAOYSA-N
Compound name
2-benzyl-1,3-benzoxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.0739 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08118 153.8
[M+Na]+ 276.06312 163.7
[M-H]- 252.06662 160.4
[M+NH4]+ 271.10772 170.3
[M+K]+ 292.03706 160.4
[M+H-H2O]+ 236.07116 146.5
[M+HCOO]- 298.07210 176.0
[M+CH3COO]- 312.08775 167.1
[M+Na-2H]- 274.04857 160.3
[M]+ 253.07335 157.3
[M]- 253.07445 157.3
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.