CID 2474218

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

Structural Information

Molecular Formula
C10H9NO3
SMILES
C1=CC=C2C(=C1)N=C(O2)CCC(=O)O
InChI
InChI=1S/C10H9NO3/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)
InChIKey
FUPQHVOTDIAYLV-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

191.05824 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06552 136.9
[M+Na]+ 214.04746 146.7
[M-H]- 190.05096 140.1
[M+NH4]+ 209.09206 156.1
[M+K]+ 230.02140 145.1
[M+H-H2O]+ 174.05550 130.9
[M+HCOO]- 236.05644 159.4
[M+CH3COO]- 250.07209 178.7
[M+Na-2H]- 212.03291 144.6
[M]+ 191.05769 140.8
[M]- 191.05879 140.8
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