CID 726630

14151-88-3

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1C(=O)NC(=O)C2=CC=CC=C2O1
InChI
InChI=1S/C9H7NO3/c11-8-5-13-7-4-2-1-3-6(7)9(12)10-8/h1-4H,5H2,(H,10,11,12)
InChIKey
LASIQOVJNPVKJM-UHFFFAOYSA-N
Compound name
1,4-benzoxazepine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

31
Patents

177.04259 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 129.3
[M+Na]+ 200.03181 136.5
[M-H]- 176.03531 133.3
[M+NH4]+ 195.07641 146.2
[M+K]+ 216.00575 139.1
[M+H-H2O]+ 160.03985 124.0
[M+HCOO]- 222.04079 147.8
[M+CH3COO]- 236.05644 142.2
[M+Na-2H]- 198.01726 137.5
[M]+ 177.04204 125.2
[M]- 177.04314 125.2
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