CID 11401769

7,8-dimethoxy-2,3,4,5-tetrahydro-1h-3-benzazepin-2-one

Structural Information

Molecular Formula
C12H15NO3
SMILES
COC1=C(C=C2CC(=O)NCCC2=C1)OC
InChI
InChI=1S/C12H15NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14)
InChIKey
RXKTVGMZJMDNLF-UHFFFAOYSA-N
Compound name
7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

221.1052 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.112476 143.9
[M+Na]+ 244.094418 150.3
[M-H]- 220.097924 147.1
[M+NH4]+ 239.139023 160.6
[M+K]+ 260.068358 152.2
[M+H-H2O]+ 204.102460 138.3
[M+HCOO]- 266.103401 162.1
[M+CH3COO]- 280.119051 188.7
[M+Na-2H]- 242.079866 149.1
[M]+ 221.10465142 141.3
[M]- 221.10574858 141.3
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

patents stripe