CID 378699

Nsc661751

Structural Information

Molecular Formula
C13H16ClNO
SMILES
CC1(CC2=CC=CC=C2C(C(=O)N1)(C)Cl)C
InChI
InChI=1S/C13H16ClNO/c1-12(2)8-9-6-4-5-7-10(9)13(3,14)11(16)15-12/h4-7H,8H2,1-3H3,(H,15,16)
InChIKey
LFFIVZOKZLZXCX-UHFFFAOYSA-N
Compound name
5-chloro-2,2,5-trimethyl-1,3-dihydro-3-benzazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.09204 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.09932 146.7
[M+Na]+ 260.08126 156.4
[M-H]- 236.08476 150.1
[M+NH4]+ 255.12586 167.7
[M+K]+ 276.05520 154.3
[M+H-H2O]+ 220.08930 141.8
[M+HCOO]- 282.09024 160.0
[M+CH3COO]- 296.10589 158.9
[M+Na-2H]- 258.06671 153.0
[M]+ 237.09149 143.9
[M]- 237.09259 143.9
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.