CID 301729

2-(1,2-benzoxazol-3-yl)acetic acid

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1=CC=C2C(=C1)C(=NO2)CC(=O)O
InChI
InChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)
InChIKey
BVSIAYQIMUUCRW-UHFFFAOYSA-N
Compound name
2-(1,2-benzoxazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

504
Patents

177.04259 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 132.0
[M+Na]+ 200.03181 142.3
[M-H]- 176.03531 135.4
[M+NH4]+ 195.07641 151.8
[M+K]+ 216.00575 141.0
[M+H-H2O]+ 160.03985 126.3
[M+HCOO]- 222.04079 154.9
[M+CH3COO]- 236.05644 175.7
[M+Na-2H]- 198.01726 140.4
[M]+ 177.04204 135.6
[M]- 177.04314 135.6
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