CID 735998

Clobenzorex

Structural Information

Molecular Formula
C16H18ClN
SMILES
C[C@@H](CC1=CC=CC=C1)NCC2=CC=CC=C2Cl
InChI
InChI=1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3/t13-/m0/s1
InChIKey
LRXXRIXDSAEIOR-ZDUSSCGKSA-N
Compound name
(2S)-N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

33318
References

4540
Patents

259.11276 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.120036 160.0
[M+Na]+ 282.101978 166.4
[M-H]- 258.105484 166.0
[M+NH4]+ 277.146583 177.2
[M+K]+ 298.075918 160.5
[M+H-H2O]+ 242.110020 153.0
[M+HCOO]- 304.110961 179.2
[M+CH3COO]- 318.126611 198.6
[M+Na-2H]- 280.087426 164.9
[M]+ 259.11221142 161.1
[M]- 259.11330858 161.1
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