CID 82607141

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

Structural Information

Molecular Formula
C8H4ClNO3
SMILES
C1=CC2=C(C=C1Cl)C(=NO2)C(=O)O
InChI
InChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(8(11)12)10-13-6/h1-3H,(H,11,12)
InChIKey
KUDYWISGEFWOJH-UHFFFAOYSA-N
Compound name
5-chloro-1,2-benzoxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

196.98798 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.99526 133.6
[M+Na]+ 219.97720 148.1
[M+NH4]+ 215.02180 141.9
[M+K]+ 235.95114 144.5
[M-H]- 195.98070 135.6
[M+Na-2H]- 217.96265 139.4
[M]+ 196.98743 136.5
[M]- 196.98853 136.5
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