CID 3046185

1'-methyl-3-phenylspiro(isobenzofuran-1(3h),4'-piperidine) 1'-oxide hydrate

Structural Information

Molecular Formula
C19H21NO2
SMILES
C[N+]1(CCC2(CC1)C3=CC=CC=C3C(O2)C4=CC=CC=C4)[O-]
InChI
InChI=1S/C19H21NO2/c1-20(21)13-11-19(12-14-20)17-10-6-5-9-16(17)18(22-19)15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3
InChIKey
XAEOQMBNJVPZDF-UHFFFAOYSA-N
Compound name
1'-methyl-1'-oxido-1-phenylspiro[1H-2-benzofuran-3,4'-piperidin-1-ium]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

295.15723 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.164506 169.4
[M+Na]+ 318.146448 175.7
[M-H]- 294.149954 176.5
[M+NH4]+ 313.191053 187.6
[M+K]+ 334.120388 166.6
[M+H-H2O]+ 278.154490 165.0
[M+HCOO]- 340.155431 185.1
[M+CH3COO]- 354.171081 191.0
[M+Na-2H]- 316.131896 176.0
[M]+ 295.15668142 163.2
[M]- 295.15777858 163.2
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

patents stripe