CID 5191

2-(diethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate

Structural Information

Molecular Formula
C14H21ClN2O3
SMILES
CCN(CC)CCOC(=O)C1=CC(=C(C=C1OC)N)Cl
InChI
InChI=1S/C14H21ClN2O3/c1-4-17(5-2)6-7-20-14(18)10-8-11(15)12(16)9-13(10)19-3/h8-9H,4-7,16H2,1-3H3
InChIKey
FFNWMBDISAYHDC-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

58
References

98
Patents

300.12408 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13136 169.8
[M+Na]+ 323.11330 177.0
[M-H]- 299.11680 174.3
[M+NH4]+ 318.15790 186.2
[M+K]+ 339.08724 174.5
[M+H-H2O]+ 283.12134 163.5
[M+HCOO]- 345.12228 190.0
[M+CH3COO]- 359.13793 211.8
[M+Na-2H]- 321.09875 170.3
[M]+ 300.12353 176.4
[M]- 300.12463 176.4
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