CID 49023

Benzoic acid, p-butoxy-, 2,2-dimethyl-3-(4-methylpiperidino)propyl ester, hydrochloride

Structural Information

Molecular Formula
C22H35NO3
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OCC(C)(C)CN2CCC(CC2)C
InChI
InChI=1S/C22H35NO3/c1-5-6-15-25-20-9-7-19(8-10-20)21(24)26-17-22(3,4)16-23-13-11-18(2)12-14-23/h7-10,18H,5-6,11-17H2,1-4H3
InChIKey
JZULKFHKOHHWRB-UHFFFAOYSA-N
Compound name
[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.2617 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.26898 192.9
[M+Na]+ 384.25092 195.0
[M-H]- 360.25442 196.3
[M+NH4]+ 379.29552 203.9
[M+K]+ 400.22486 191.9
[M+H-H2O]+ 344.25896 183.8
[M+HCOO]- 406.25990 207.1
[M+CH3COO]- 420.27555 217.7
[M+Na-2H]- 382.23637 192.1
[M]+ 361.26115 194.2
[M]- 361.26225 194.2
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

No patent data available for this compound.