CID 109496

68123-42-2

Structural Information

Molecular Formula
C11H12NO3
SMILES
CC1=[N+](C2=CC=CC=C2O1)CCC(=O)O
InChI
InChI=1S/C11H11NO3/c1-8-12(7-6-11(13)14)9-4-2-3-5-10(9)15-8/h2-5H,6-7H2,1H3/p+1
InChIKey
DLQAPJUEAVEFBX-UHFFFAOYSA-O
Compound name
3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

206.08171 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.08899 143.0
[M+Na]+ 229.07093 153.1
[M-H]- 205.07443 146.7
[M+NH4]+ 224.11553 161.6
[M+K]+ 245.04487 145.8
[M+H-H2O]+ 189.07897 139.8
[M+HCOO]- 251.07991 164.8
[M+CH3COO]- 265.09556 176.0
[M+Na-2H]- 227.05638 151.9
[M]+ 206.08116 146.3
[M]- 206.08226 146.3
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