CID 421587

100311-00-0

Structural Information

Molecular Formula
C13H18ClN
SMILES
C1CCN(CC2=CC=CC=C2C1)CCCl
InChI
InChI=1S/C13H18ClN/c14-8-10-15-9-4-3-6-12-5-1-2-7-13(12)11-15/h1-2,5,7H,3-4,6,8-11H2
InChIKey
ZKACZDDIDAILEC-UHFFFAOYSA-N
Compound name
2-(2-chloroethyl)-3,4,5,6-tetrahydro-1H-2-benzazocine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

223.11278 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12006 155.0
[M+Na]+ 246.10200 159.7
[M-H]- 222.10550 156.1
[M+NH4]+ 241.14660 163.5
[M+K]+ 262.07594 158.5
[M+H-H2O]+ 206.11004 151.0
[M+HCOO]- 268.11098 161.2
[M+CH3COO]- 282.12663 159.5
[M+Na-2H]- 244.08745 155.5
[M]+ 223.11223 154.3
[M]- 223.11333 154.3
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.