CID 368734

Nsc639867

Structural Information

Molecular Formula
C18H16ClNO2
SMILES
CN1CCC2=CC=CC=C2C(C1=O)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H16ClNO2/c1-20-11-10-12-4-2-3-5-15(12)16(18(20)22)17(21)13-6-8-14(19)9-7-13/h2-9,16H,10-11H2,1H3
InChIKey
DWQOMXLLWOEHLV-UHFFFAOYSA-N
Compound name
5-(4-chlorobenzoyl)-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.08694 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09422 168.4
[M+Na]+ 336.07616 176.8
[M-H]- 312.07966 175.5
[M+NH4]+ 331.12076 183.0
[M+K]+ 352.05010 175.4
[M+H-H2O]+ 296.08420 161.5
[M+HCOO]- 358.08514 182.2
[M+CH3COO]- 372.10079 179.4
[M+Na-2H]- 334.06161 171.0
[M]+ 313.08639 166.9
[M]- 313.08749 166.9
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.