CID 57816

Benzoic acid, 4-(allyloxy)-3,5-dipropyl-, 2-(diethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C22H35NO3
SMILES
CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)OCCN(CC)CC
InChI
InChI=1S/C22H35NO3/c1-6-11-18-16-20(22(24)26-15-13-23(9-4)10-5)17-19(12-7-2)21(18)25-14-8-3/h8,16-17H,3,6-7,9-15H2,1-2,4-5H3
InChIKey
WMHHRNPMGFTPEY-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-prop-2-enoxy-3,5-dipropylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.2617 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.268976 193.6
[M+Na]+ 384.250918 197.7
[M-H]- 360.254424 197.3
[M+NH4]+ 379.295523 207.2
[M+K]+ 400.224858 195.0
[M+H-H2O]+ 344.258960 185.3
[M+HCOO]- 406.259901 215.3
[M+CH3COO]- 420.275551 226.7
[M+Na-2H]- 382.236366 191.1
[M]+ 361.26115142 202.1
[M]- 361.26224858 202.1
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.