CID 104525442

933753-41-4

Structural Information

Molecular Formula
C10H9NO3
SMILES
C1COC2=C(C=C(C=C2)C=O)C(=O)N1
InChI
InChI=1S/C10H9NO3/c12-6-7-1-2-9-8(5-7)10(13)11-3-4-14-9/h1-2,5-6H,3-4H2,(H,11,13)
InChIKey
CPLVNOMCIQBHTM-UHFFFAOYSA-N
Compound name
5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.05824 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06552 133.9
[M+Na]+ 214.04746 140.7
[M-H]- 190.05096 137.6
[M+NH4]+ 209.09206 150.1
[M+K]+ 230.02140 143.0
[M+H-H2O]+ 174.05550 128.3
[M+HCOO]- 236.05644 152.0
[M+CH3COO]- 250.07209 181.2
[M+Na-2H]- 212.03291 141.5
[M]+ 191.05769 130.1
[M]- 191.05879 130.1
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

No patent data available for this compound.