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 191.0
[M+Na]+ 381.21487 193.5
[M-H]- 357.21837 194.0
[M+NH4]+ 376.25947 203.3
[M+K]+ 397.18881 190.6
[M+H-H2O]+ 341.22291 183.0
[M+HCOO]- 403.22385 211.4
[M+CH3COO]- 417.23950 225.3
[M+Na-2H]- 379.20032 189.6
[M]+ 358.22510 194.1
[M]- 358.22620 194.1
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.