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

128
Patents

221.1052 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 143.9
[M+Na]+ 244.09442 150.3
[M-H]- 220.09792 147.1
[M+NH4]+ 239.13902 160.6
[M+K]+ 260.06836 152.2
[M+H-H2O]+ 204.10246 138.3
[M+HCOO]- 266.10340 162.1
[M+CH3COO]- 280.11905 188.7
[M+Na-2H]- 242.07987 149.1
[M]+ 221.10465 141.3
[M]- 221.10575 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