CID 82517

Benzoic acid, 4-(diethylamino)-, ethyl ester

Structural Information

Molecular Formula
C13H19NO2
SMILES
CCN(CC)C1=CC=C(C=C1)C(=O)OCC
InChI
InChI=1S/C13H19NO2/c1-4-14(5-2)12-9-7-11(8-10-12)13(15)16-6-3/h7-10H,4-6H2,1-3H3
InChIKey
XPKFLEVLLPKCIW-UHFFFAOYSA-N
Compound name
ethyl 4-(diethylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2252
Patents

221.14159 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 151.8
[M+Na]+ 244.13081 157.8
[M-H]- 220.13431 156.6
[M+NH4]+ 239.17541 170.7
[M+K]+ 260.10475 157.2
[M+H-H2O]+ 204.13885 144.9
[M+HCOO]- 266.13979 176.2
[M+CH3COO]- 280.15544 196.2
[M+Na-2H]- 242.11626 155.4
[M]+ 221.14104 155.5
[M]- 221.14214 155.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe