CID 368732

Nsc639865

Structural Information

Molecular Formula
C19H17NO4
SMILES
CN1CCC2=CC=CC=C2C(C1=O)C(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C19H17NO4/c1-20-9-8-12-4-2-3-5-14(12)17(19(20)22)18(21)13-6-7-15-16(10-13)24-11-23-15/h2-7,10,17H,8-9,11H2,1H3
InChIKey
CCEQGQMFWHEXBN-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxole-5-carbonyl)-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.11575 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.123026 172.3
[M+Na]+ 346.104968 179.3
[M-H]- 322.108474 181.9
[M+NH4]+ 341.149573 185.4
[M+K]+ 362.078908 180.6
[M+H-H2O]+ 306.113010 166.1
[M+HCOO]- 368.113951 187.7
[M+CH3COO]- 382.129601 183.2
[M+Na-2H]- 344.090416 174.9
[M]+ 323.11520142 171.0
[M]- 323.11629858 171.0
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.