CID 10773638

3-oxo-3,4-dihydro-2h-1,4-benzoxazine-6-carbaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

305
Patents

177.04259 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 132.6
[M+Na]+ 200.03181 141.5
[M-H]- 176.03531 135.3
[M+NH4]+ 195.07641 150.5
[M+K]+ 216.00575 139.5
[M+H-H2O]+ 160.03985 126.3
[M+HCOO]- 222.04079 151.6
[M+CH3COO]- 236.05644 176.3
[M+Na-2H]- 198.01726 141.2
[M]+ 177.04204 131.5
[M]- 177.04314 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

literature stripe

Patent stripe

patents stripe