CID 11812

2-hydroxyisophthalic acid

Structural Information

Molecular Formula
C8H6O5
SMILES
C1=CC(=C(C(=C1)C(=O)O)O)C(=O)O
InChI
InChI=1S/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
InChIKey
WVDGHGISNBRCAO-UHFFFAOYSA-N
Compound name
2-hydroxybenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

2941
Patents

182.02153 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02881 132.7
[M+Na]+ 205.01075 140.8
[M-H]- 181.01425 133.1
[M+NH4]+ 200.05535 150.5
[M+K]+ 220.98469 139.1
[M+H-H2O]+ 165.01879 127.8
[M+HCOO]- 227.01973 152.5
[M+CH3COO]- 241.03538 173.6
[M+Na-2H]- 202.99620 136.2
[M]+ 182.02098 131.9
[M]- 182.02208 131.9
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