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]+ 254.081176 153.8
[M+Na]+ 276.063118 163.7
[M-H]- 252.066624 160.4
[M+NH4]+ 271.107723 170.3
[M+K]+ 292.037058 160.4
[M+H-H2O]+ 236.071160 146.5
[M+HCOO]- 298.072101 176.0
[M+CH3COO]- 312.087751 167.1
[M+Na-2H]- 274.048566 160.3
[M]+ 253.07335142 157.3
[M]- 253.07444858 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.