CID 18963749

7-(2-chloroacetyl)-2,3,4,5-tetrahydro-1h-1-benzazepin-2-one

Structural Information

Molecular Formula
C12H12ClNO2
SMILES
C1CC2=C(C=CC(=C2)C(=O)CCl)NC(=O)C1
InChI
InChI=1S/C12H12ClNO2/c13-7-11(15)9-4-5-10-8(6-9)2-1-3-12(16)14-10/h4-6H,1-3,7H2,(H,14,16)
InChIKey
MAJXTRQJGGDABT-UHFFFAOYSA-N
Compound name
7-(2-chloroacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

237.05565 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.06293 145.4
[M+Na]+ 260.04487 152.7
[M-H]- 236.04837 148.0
[M+NH4]+ 255.08947 162.2
[M+K]+ 276.01881 152.0
[M+H-H2O]+ 220.05291 140.0
[M+HCOO]- 282.05385 158.5
[M+CH3COO]- 296.06950 189.2
[M+Na-2H]- 258.03032 149.9
[M]+ 237.05510 141.7
[M]- 237.05620 141.7
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

patents stripe