CID 390039

Nsc686953

Structural Information

Molecular Formula
C19H21NO3
SMILES
COC1=C(C=C(C=C1)CC2CC3=CC=CC=C3CC(=O)N2)OC
InChI
InChI=1S/C19H21NO3/c1-22-17-8-7-13(10-18(17)23-2)9-16-11-14-5-3-4-6-15(14)12-19(21)20-16/h3-8,10,16H,9,11-12H2,1-2H3,(H,20,21)
InChIKey
NISMXJKFRUYLNV-UHFFFAOYSA-N
Compound name
2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,5-tetrahydro-3-benzazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.15213 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15941 172.3
[M+Na]+ 334.14135 178.0
[M-H]- 310.14485 178.1
[M+NH4]+ 329.18595 185.2
[M+K]+ 350.11529 178.0
[M+H-H2O]+ 294.14939 164.9
[M+HCOO]- 356.15033 189.3
[M+CH3COO]- 370.16598 205.8
[M+Na-2H]- 332.12680 175.2
[M]+ 311.15158 169.7
[M]- 311.15268 169.7
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.