CID 66833

5-aminoisophthalic acid

Structural Information

Molecular Formula
C8H7NO4
SMILES
C1=C(C=C(C=C1C(=O)O)N)C(=O)O
InChI
InChI=1S/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKey
KBZFDRWPMZESDI-UHFFFAOYSA-N
Compound name
5-aminobenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

39
References

6225
Patents

181.0375 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 135.7
[M+Na]+ 204.02672 145.4
[M+NH4]+ 199.07132 141.5
[M+K]+ 220.00066 142.8
[M-H]- 180.03022 135.2
[M+Na-2H]- 202.01217 139.4
[M]+ 181.03695 136.4
[M]- 181.03805 136.4
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