CID 820561

90005-77-9

Structural Information

Molecular Formula
C8H9NO3
SMILES
C1CCC2=C(C1)C(=NO2)C(=O)O
InChI
InChI=1S/C8H9NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H2,(H,10,11)
InChIKey
JKHQSWWAHWCDFB-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

71
Patents

167.05824 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.065516 131.7
[M+Na]+ 190.047458 139.3
[M-H]- 166.050964 134.1
[M+NH4]+ 185.092063 151.6
[M+K]+ 206.021398 138.8
[M+H-H2O]+ 150.055500 126.1
[M+HCOO]- 212.056441 150.5
[M+CH3COO]- 226.072091 173.7
[M+Na-2H]- 188.032906 137.6
[M]+ 167.05769142 130.6
[M]- 167.05878858 130.6
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