CID 45457

3-(2'-methylpiperidino)propyl p-sec-hexoxybenzoate

Structural Information

Molecular Formula
C22H35NO3
SMILES
CCCCC(C)OC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C
InChI
InChI=1S/C22H35NO3/c1-4-5-10-19(3)26-21-13-11-20(12-14-21)22(24)25-17-8-16-23-15-7-6-9-18(23)2/h11-14,18-19H,4-10,15-17H2,1-3H3
InChIKey
IHTNSEAIRWVJJI-UHFFFAOYSA-N
Compound name
3-(2-methylpiperidin-1-yl)propyl 4-hexan-2-yloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.2617 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.268976 193.3
[M+Na]+ 384.250918 194.7
[M-H]- 360.254424 196.3
[M+NH4]+ 379.295523 204.0
[M+K]+ 400.224858 191.5
[M+H-H2O]+ 344.258960 183.5
[M+HCOO]- 406.259901 208.0
[M+CH3COO]- 420.275551 218.1
[M+Na-2H]- 382.236366 190.3
[M]+ 361.26115142 194.4
[M]- 361.26224858 194.4
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.