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

96
Patents

223.11278 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.120056 155.0
[M+Na]+ 246.101998 159.7
[M-H]- 222.105504 156.1
[M+NH4]+ 241.146603 163.5
[M+K]+ 262.075938 158.5
[M+H-H2O]+ 206.110040 151.0
[M+HCOO]- 268.110981 161.2
[M+CH3COO]- 282.126631 159.5
[M+Na-2H]- 244.087446 155.5
[M]+ 223.11223142 154.3
[M]- 223.11332858 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.