CID 24070

Benzoic acid, p-(1-allyl-1-carbamoyl-3-butenyl)-, 2-(diethylamino)ethyl ester

Structural Information

Molecular Formula
C21H30N2O3
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)C(CC=C)(CC=C)C(=O)N
InChI
InChI=1S/C21H30N2O3/c1-5-13-21(14-6-2,20(22)25)18-11-9-17(10-12-18)19(24)26-16-15-23(7-3)8-4/h5-6,9-12H,1-2,7-8,13-16H2,3-4H3,(H2,22,25)
InChIKey
LSQBSDZQJYCGNK-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.22565 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.23293 190.2
[M+Na]+ 381.21487 197.1
[M+NH4]+ 376.25947 194.1
[M+K]+ 397.18881 192.2
[M-H]- 357.21837 190.1
[M+Na-2H]- 379.20032 192.2
[M]+ 358.22510 190.7
[M]- 358.22620 190.7
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.