CID 54105930

Meclizine n'-oxide

Structural Information

Molecular Formula
C25H27ClN2O
SMILES
CC1=CC(=CC=C1)C[N+]2(CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl)[O-]
InChI
InChI=1S/C25H27ClN2O/c1-20-6-5-7-21(18-20)19-28(29)16-14-27(15-17-28)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3
InChIKey
NDTIJUDMDNMOFC-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)-phenylmethyl]-1-[(3-methylphenyl)methyl]-1-oxidopiperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.18118 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18846 200.4
[M+Na]+ 429.17040 203.6
[M-H]- 405.17390 206.8
[M+NH4]+ 424.21500 208.6
[M+K]+ 445.14434 190.7
[M+H-H2O]+ 389.17844 192.2
[M+HCOO]- 451.17938 209.4
[M+CH3COO]- 465.19503 212.9
[M+Na-2H]- 427.15585 202.3
[M]+ 406.18063 194.5
[M]- 406.18173 194.5
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

No patent data available for this compound.