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

2
Patents

295.15723 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16451 169.4
[M+Na]+ 318.14645 175.7
[M-H]- 294.14995 176.5
[M+NH4]+ 313.19105 187.6
[M+K]+ 334.12039 166.6
[M+H-H2O]+ 278.15449 165.0
[M+HCOO]- 340.15543 185.1
[M+CH3COO]- 354.17108 191.0
[M+Na-2H]- 316.13190 176.0
[M]+ 295.15668 163.2
[M]- 295.15778 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