CID 66831

Dimethyl 5-aminoisophthalate

Structural Information

Molecular Formula
C10H11NO4
SMILES
COC(=O)C1=CC(=CC(=C1)N)C(=O)OC
InChI
InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3
InChIKey
DEKPYXUDJRABNK-UHFFFAOYSA-N
Compound name
dimethyl 5-aminobenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1209
Patents

209.0688 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.07608 143.9
[M+Na]+ 232.05802 154.3
[M+NH4]+ 227.10262 150.2
[M+K]+ 248.03196 150.6
[M-H]- 208.06152 144.4
[M+Na-2H]- 230.04347 148.3
[M]+ 209.06825 145.1
[M]- 209.06935 145.1
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