CID 606505

1-{2-azatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}-2-chloroethan-1-one

Structural Information

Molecular Formula
C16H14ClNO
SMILES
C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CCl
InChI
InChI=1S/C16H14ClNO/c17-11-16(19)18-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)18/h1-8H,9-11H2
InChIKey
TXCPQCCKJNJBJU-UHFFFAOYSA-N
Compound name
2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

9
Patents

271.0764 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.083676 156.7
[M+Na]+ 294.065618 165.4
[M-H]- 270.069124 161.5
[M+NH4]+ 289.110223 174.0
[M+K]+ 310.039558 163.4
[M+H-H2O]+ 254.073660 150.9
[M+HCOO]- 316.074601 170.8
[M+CH3COO]- 330.090251 168.3
[M+Na-2H]- 292.051066 163.3
[M]+ 271.07585142 155.6
[M]- 271.07694858 155.6
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