CID 816761

2,5-diaminoterephthalic acid

Structural Information

Molecular Formula
C8H8N2O4
SMILES
C1=C(C(=CC(=C1N)C(=O)O)N)C(=O)O
InChI
InChI=1S/C8H8N2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,9-10H2,(H,11,12)(H,13,14)
InChIKey
WIOZZYWDYUOMAY-UHFFFAOYSA-N
Compound name
2,5-diaminoterephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

941
Patents

196.0484 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.05568 138.9
[M+Na]+ 219.03762 146.6
[M-H]- 195.04112 139.8
[M+NH4]+ 214.08222 155.8
[M+K]+ 235.01156 144.6
[M+H-H2O]+ 179.04566 133.1
[M+HCOO]- 241.04660 160.6
[M+CH3COO]- 255.06225 184.6
[M+Na-2H]- 217.02307 140.3
[M]+ 196.04785 135.3
[M]- 196.04895 135.3
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