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
2
Annotation Hits

0
References

123
Patents

169.06583 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.073106 134.5
[M+Na]+ 192.055048 141.8
[M-H]- 168.058554 137.6
[M+NH4]+ 187.099653 155.5
[M+K]+ 208.028988 137.8
[M+H-H2O]+ 152.063090 129.4
[M+HCOO]- 214.064031 155.5
[M+CH3COO]- 228.079681 180.1
[M+Na-2H]- 190.040496 142.5
[M]+ 169.06528142 135.6
[M]- 169.06637858 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