CID 14434861

5-amino-1,2,3-benzenetricarboxylic acid

Structural Information

Molecular Formula
C9H7NO6
SMILES
C1=C(C=C(C(=C1C(=O)O)C(=O)O)C(=O)O)N
InChI
InChI=1S/C9H7NO6/c10-3-1-4(7(11)12)6(9(15)16)5(2-3)8(13)14/h1-2H,10H2,(H,11,12)(H,13,14)(H,15,16)
InChIKey
DEMLNKQMKMBNIU-UHFFFAOYSA-N
Compound name
5-aminobenzene-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

168
Patents

225.02734 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03462 142.8
[M+Na]+ 248.01656 150.3
[M-H]- 224.02006 142.8
[M+NH4]+ 243.06116 158.2
[M+K]+ 263.99050 148.8
[M+H-H2O]+ 208.02460 137.3
[M+HCOO]- 270.02554 162.0
[M+CH3COO]- 284.04119 185.4
[M+Na-2H]- 246.00201 143.1
[M]+ 225.02679 141.1
[M]- 225.02789 141.1
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