CID 45457

63918-96-7

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]+ 362.26898 193.3
[M+Na]+ 384.25092 194.7
[M-H]- 360.25442 196.3
[M+NH4]+ 379.29552 204.0
[M+K]+ 400.22486 191.5
[M+H-H2O]+ 344.25896 183.5
[M+HCOO]- 406.25990 208.0
[M+CH3COO]- 420.27555 218.1
[M+Na-2H]- 382.23637 190.3
[M]+ 361.26115 194.4
[M]- 361.26225 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.