CID 330097

Diethyl 2,5-diaminoterephthalate

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CCOC(=O)C1=CC(=C(C=C1N)C(=O)OCC)N
InChI
InChI=1S/C12H16N2O4/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6H,3-4,13-14H2,1-2H3
InChIKey
KMKCBOQRRWZRII-UHFFFAOYSA-N
Compound name
diethyl 2,5-diaminobenzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

217
Patents

252.11101 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 156.6
[M+Na]+ 275.10023 163.6
[M-H]- 251.10373 159.7
[M+NH4]+ 270.14483 173.0
[M+K]+ 291.07417 162.4
[M+H-H2O]+ 235.10827 149.7
[M+HCOO]- 297.10921 180.2
[M+CH3COO]- 311.12486 199.9
[M+Na-2H]- 273.08568 157.1
[M]+ 252.11046 158.1
[M]- 252.11156 158.1
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