CID 54238939

1,2-benzoxazole-7-carboxylic acid

Structural Information

Molecular Formula
C8H5NO3
SMILES
C1=CC2=C(C(=C1)C(=O)O)ON=C2
InChI
InChI=1S/C8H5NO3/c10-8(11)6-3-1-2-5-4-9-12-7(5)6/h1-4H,(H,10,11)
InChIKey
QOPIMPBSRUTFIH-UHFFFAOYSA-N
Compound name
1,2-benzoxazole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

163.02695 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.03423 128.3
[M+Na]+ 186.01617 141.6
[M+NH4]+ 181.06077 136.3
[M+K]+ 201.99011 138.7
[M-H]- 162.01967 130.2
[M+Na-2H]- 184.00162 134.2
[M]+ 163.02640 130.6
[M]- 163.02750 130.6
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

patents stripe