CID 129318457

Trihexyphenidyl n-oxide

Structural Information

Molecular Formula
C20H31NO2
SMILES
C1CCC(CC1)C(CC[N+]2(CCCCC2)[O-])(C3=CC=CC=C3)O
InChI
InChI=1S/C20H31NO2/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21(23)15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
InChIKey
KXFSYXHEVRSHAS-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-(1-oxidopiperidin-1-ium-1-yl)-1-phenylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.23547 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.24275 179.8
[M+Na]+ 340.22469 178.5
[M-H]- 316.22819 182.5
[M+NH4]+ 335.26929 191.6
[M+K]+ 356.19863 169.0
[M+H-H2O]+ 300.23273 175.2
[M+HCOO]- 362.23367 189.6
[M+CH3COO]- 376.24932 192.5
[M+Na-2H]- 338.21014 183.9
[M]+ 317.23492 166.8
[M]- 317.23602 166.8
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.