CID 66746

Ethyl 4-(butylamino)benzoate

Structural Information

Molecular Formula
C13H19NO2
SMILES
CCCCNC1=CC=C(C=C1)C(=O)OCC
InChI
InChI=1S/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3
InChIKey
GTXRSQYDLPYYNW-UHFFFAOYSA-N
Compound name
ethyl 4-(butylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

109
Patents

221.14159 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 151.9
[M+Na]+ 244.13081 157.7
[M-H]- 220.13431 155.2
[M+NH4]+ 239.17541 170.2
[M+K]+ 260.10475 155.7
[M+H-H2O]+ 204.13885 145.2
[M+HCOO]- 266.13979 175.9
[M+CH3COO]- 280.15544 192.7
[M+Na-2H]- 242.11626 156.3
[M]+ 221.14104 154.4
[M]- 221.14214 154.4
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