CID 2735445

1,2-benzisoxazole-3-carboxylic acid

Structural Information

Molecular Formula
C8H5NO3
SMILES
C1=CC=C2C(=C1)C(=NO2)C(=O)O
InChI
InChI=1S/C8H5NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11)
InChIKey
VPYXATIIMHQAPR-UHFFFAOYSA-N
Compound name
1,2-benzoxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

388
Patents

163.02695 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.034226 127.2
[M+Na]+ 186.016168 137.9
[M-H]- 162.019674 130.8
[M+NH4]+ 181.060773 147.6
[M+K]+ 201.990108 136.9
[M+H-H2O]+ 146.024210 121.6
[M+HCOO]- 208.025151 150.4
[M+CH3COO]- 222.040801 172.7
[M+Na-2H]- 184.001616 136.1
[M]+ 163.02640142 130.4
[M]- 163.02749858 130.4
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

patents stripe