CID 122295

Skf 104078

Structural Information

Molecular Formula
C16H22ClNO
SMILES
CC(=CCOC1=C2CCN(CCC2=C(C=C1)Cl)C)C
InChI
InChI=1S/C16H22ClNO/c1-12(2)8-11-19-16-5-4-15(17)13-6-9-18(3)10-7-14(13)16/h4-5,8H,6-7,9-11H2,1-3H3
InChIKey
MBYSTKNEMJZSIK-UHFFFAOYSA-N
Compound name
6-chloro-3-methyl-9-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

74
Patents

279.13898 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14626 160.5
[M+Na]+ 302.12820 167.3
[M-H]- 278.13170 164.0
[M+NH4]+ 297.17280 176.8
[M+K]+ 318.10214 166.5
[M+H-H2O]+ 262.13624 154.4
[M+HCOO]- 324.13718 173.3
[M+CH3COO]- 338.15283 202.2
[M+Na-2H]- 300.11365 162.6
[M]+ 279.13843 159.4
[M]- 279.13953 159.4
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