CID 20300953

Schembl11485195

Structural Information

Molecular Formula
C19H31NO
SMILES
CC(CC1=CC=C(C=C1)C(C)(C)C)C[N+]2(CCCCC2)[O-]
InChI
InChI=1S/C19H31NO/c1-16(15-20(21)12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
InChIKey
JPBLWGKRGFCKOC-UHFFFAOYSA-N
Compound name
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-1-oxidopiperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

289.24057 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.24785 172.8
[M+Na]+ 312.22979 175.4
[M-H]- 288.23329 175.3
[M+NH4]+ 307.27439 188.0
[M+K]+ 328.20373 167.1
[M+H-H2O]+ 272.23783 170.2
[M+HCOO]- 334.23877 186.5
[M+CH3COO]- 348.25442 194.3
[M+Na-2H]- 310.21524 176.8
[M]+ 289.24002 166.7
[M]- 289.24112 166.7
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