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]+ 192.065516 133.9
[M+Na]+ 214.047458 140.7
[M-H]- 190.050964 137.6
[M+NH4]+ 209.092063 150.1
[M+K]+ 230.021398 143.0
[M+H-H2O]+ 174.055500 128.3
[M+HCOO]- 236.056441 152.0
[M+CH3COO]- 250.072091 181.2
[M+Na-2H]- 212.032906 141.5
[M]+ 191.05769142 130.1
[M]- 191.05878858 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.