CID 22903483

7-chloro-2,3,4,5-tetrahydro-1h-1-benzazepin-5-one

Structural Information

Molecular Formula
C10H10ClNO
SMILES
C1CC(=O)C2=C(C=CC(=C2)Cl)NC1
InChI
InChI=1S/C10H10ClNO/c11-7-3-4-9-8(6-7)10(13)2-1-5-12-9/h3-4,6,12H,1-2,5H2
InChIKey
AHESNFIUAHTYGS-UHFFFAOYSA-N
Compound name
7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

195.04509 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.05237 135.3
[M+Na]+ 218.03431 143.4
[M-H]- 194.03781 138.1
[M+NH4]+ 213.07891 153.8
[M+K]+ 234.00825 142.6
[M+H-H2O]+ 178.04235 130.2
[M+HCOO]- 240.04329 149.5
[M+CH3COO]- 254.05894 147.6
[M+Na-2H]- 216.01976 141.8
[M]+ 195.04454 130.7
[M]- 195.04564 130.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe