CID 11506782

N-benzyl-3-chloroaniline hydrochloride

Structural Information

Molecular Formula
C13H12ClN
SMILES
C1=CC=C(C=C1)CNC2=CC(=CC=C2)Cl
InChI
InChI=1S/C13H12ClN/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2
InChIKey
NQIJQQDDQDHYJK-UHFFFAOYSA-N
Compound name
N-benzyl-3-chloroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

217.06583 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.07311 145.8
[M+Na]+ 240.05505 153.9
[M-H]- 216.05855 152.3
[M+NH4]+ 235.09965 164.8
[M+K]+ 256.02899 148.1
[M+H-H2O]+ 200.06309 139.4
[M+HCOO]- 262.06403 167.0
[M+CH3COO]- 276.07968 159.0
[M+Na-2H]- 238.04050 153.6
[M]+ 217.06528 146.4
[M]- 217.06638 146.4
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