CID 10583429

3-oxo-3,4-dihydro-2h-1,4-benzoxazine-7-carbaldehyde

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1C(=O)NC2=C(O1)C=C(C=C2)C=O
InChI
InChI=1S/C9H7NO3/c11-4-6-1-2-7-8(3-6)13-5-9(12)10-7/h1-4H,5H2,(H,10,12)
InChIKey
YCIZZCSWMNUTGR-UHFFFAOYSA-N
Compound name
3-oxo-4H-1,4-benzoxazine-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

177.04259 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 132.6
[M+Na]+ 200.031808 141.5
[M-H]- 176.035314 135.3
[M+NH4]+ 195.076413 150.5
[M+K]+ 216.005748 139.5
[M+H-H2O]+ 160.039850 126.3
[M+HCOO]- 222.040791 151.6
[M+CH3COO]- 236.056441 176.3
[M+Na-2H]- 198.017256 141.2
[M]+ 177.04204142 131.5
[M]- 177.04313858 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