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]+ 362.26898 193.6
[M+Na]+ 384.25092 197.7
[M-H]- 360.25442 197.3
[M+NH4]+ 379.29552 207.2
[M+K]+ 400.22486 195.0
[M+H-H2O]+ 344.25896 185.3
[M+HCOO]- 406.25990 215.3
[M+CH3COO]- 420.27555 226.7
[M+Na-2H]- 382.23637 191.1
[M]+ 361.26115 202.1
[M]- 361.26225 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.