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
2
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]+ 207.088986 143.0
[M+Na]+ 229.070928 153.1
[M-H]- 205.074434 146.7
[M+NH4]+ 224.115533 161.6
[M+K]+ 245.044868 145.8
[M+H-H2O]+ 189.078970 139.8
[M+HCOO]- 251.079911 164.8
[M+CH3COO]- 265.095561 176.0
[M+Na-2H]- 227.056376 151.9
[M]+ 206.08116142 146.3
[M]- 206.08225858 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