CID 368733

Nsc639866

Structural Information

Molecular Formula
C20H21NO4
SMILES
CN1CCC2=CC=CC=C2C(C1=O)C(=O)C3=C(C(=CC=C3)OC)OC
InChI
InChI=1S/C20H21NO4/c1-21-12-11-13-7-4-5-8-14(13)17(20(21)23)18(22)15-9-6-10-16(24-2)19(15)25-3/h4-10,17H,11-12H2,1-3H3
InChIKey
HJYDWTPCWUUMKO-UHFFFAOYSA-N
Compound name
5-(2,3-dimethoxybenzoyl)-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.14706 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 176.8
[M+Na]+ 362.13628 183.3
[M-H]- 338.13978 184.3
[M+NH4]+ 357.18088 189.4
[M+K]+ 378.11022 184.8
[M+H-H2O]+ 322.14432 169.4
[M+HCOO]- 384.14526 194.4
[M+CH3COO]- 398.16091 214.2
[M+Na-2H]- 360.12173 178.2
[M]+ 339.14651 176.9
[M]- 339.14761 176.9
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.