CID 22713

N-(2-chloroethyl)benzylamine hydrochloride

Structural Information

Molecular Formula
C9H12ClN
SMILES
C1=CC=C(C=C1)CNCCCl
InChI
InChI=1S/C9H12ClN/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKey
XTXGPBAONFJRNO-UHFFFAOYSA-N
Compound name
N-benzyl-2-chloroethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

169.06583 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.07311 134.5
[M+Na]+ 192.05505 141.8
[M-H]- 168.05855 137.6
[M+NH4]+ 187.09965 155.5
[M+K]+ 208.02899 137.8
[M+H-H2O]+ 152.06309 129.4
[M+HCOO]- 214.06403 155.5
[M+CH3COO]- 228.07968 180.1
[M+Na-2H]- 190.04050 142.5
[M]+ 169.06528 135.6
[M]- 169.06638 135.6
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

patents stripe