CID 53403838

918789-44-3

Structural Information

Molecular Formula
C9H9NO3
SMILES
C1COC2=C(N1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C9H9NO3/c11-9(12)6-1-2-8-7(5-6)10-3-4-13-8/h1-2,5,10H,3-4H2,(H,11,12)
InChIKey
DEDBZPKNGZROQL-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

179.05824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 134.8
[M+Na]+ 202.04746 141.7
[M-H]- 178.05096 135.7
[M+NH4]+ 197.09206 151.6
[M+K]+ 218.02140 139.9
[M+H-H2O]+ 162.05550 128.6
[M+HCOO]- 224.05644 151.0
[M+CH3COO]- 238.07209 174.4
[M+Na-2H]- 200.03291 142.3
[M]+ 179.05769 131.5
[M]- 179.05879 131.5
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