CID 71636

Chlorbenzoxamine

Structural Information

Molecular Formula
C27H31ClN2O
SMILES
CC1=CC=CC=C1CN2CCN(CC2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4Cl
InChI
InChI=1S/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3
InChIKey
VEVSKUJZSMGTMM-UHFFFAOYSA-N
Compound name
1-[2-[(2-chlorophenyl)-phenylmethoxy]ethyl]-4-[(2-methylphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

345
Patents

434.2125 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.219776 209.1
[M+Na]+ 457.201718 212.2
[M-H]- 433.205224 216.4
[M+NH4]+ 452.246323 215.2
[M+K]+ 473.175658 203.8
[M+H-H2O]+ 417.209760 195.6
[M+HCOO]- 479.210701 218.6
[M+CH3COO]- 493.226351 215.2
[M+Na-2H]- 455.187166 207.9
[M]+ 434.21195142 207.7
[M]- 434.21304858 207.7
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