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
4
Annotation Hits

1
References

357
Patents

434.2125 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.21978 211.2
[M+Na]+ 457.20172 228.2
[M+NH4]+ 452.24632 219.6
[M+K]+ 473.17566 216.4
[M-H]- 433.20522 219.7
[M+Na-2H]- 455.18717 222.3
[M]+ 434.21195 216.6
[M]- 434.21305 216.6
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