CID 372580

Nsc647940

Structural Information

Molecular Formula
C10H9NO3
SMILES
C1CC2=C(C(=O)C=CC2=O)NC(=O)C1
InChI
InChI=1S/C10H9NO3/c12-7-4-5-8(13)10-6(7)2-1-3-9(14)11-10/h4-5H,1-3H2,(H,11,14)
InChIKey
IKDCGLCVEMQVFY-UHFFFAOYSA-N
Compound name
1,3,4,5-tetrahydro-1-benzazepine-2,6,9-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.05824 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06552 134.3
[M+Na]+ 214.04746 141.1
[M-H]- 190.05096 137.4
[M+NH4]+ 209.09206 151.8
[M+K]+ 230.02140 142.3
[M+H-H2O]+ 174.05550 129.1
[M+HCOO]- 236.05644 152.0
[M+CH3COO]- 250.07209 181.8
[M+Na-2H]- 212.03291 139.6
[M]+ 191.05769 128.2
[M]- 191.05879 128.2
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.