CID 4601319

4-amino-5-ethyl-isophthalic acid diethyl ester

Structural Information

Molecular Formula
C14H19NO4
SMILES
CCC1=C(C(=CC(=C1)C(=O)OCC)C(=O)OCC)N
InChI
InChI=1S/C14H19NO4/c1-4-9-7-10(13(16)18-5-2)8-11(12(9)15)14(17)19-6-3/h7-8H,4-6,15H2,1-3H3
InChIKey
VEINHPATSAYTDY-UHFFFAOYSA-N
Compound name
diethyl 4-amino-5-ethylbenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.1314 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 161.4
[M+Na]+ 288.12062 171.4
[M+NH4]+ 283.16522 167.0
[M+K]+ 304.09456 167.0
[M-H]- 264.12412 161.9
[M+Na-2H]- 286.10607 164.6
[M]+ 265.13085 162.6
[M]- 265.13195 162.6
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.