CID 327428

5-methoxyisophthalic acid

Structural Information

Molecular Formula
C9H8O5
SMILES
COC1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
POSMIIJADZKUPL-UHFFFAOYSA-N
Compound name
5-methoxybenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

299
Patents

196.03717 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 138.6
[M+Na]+ 219.02639 149.2
[M+NH4]+ 214.07099 144.4
[M+K]+ 235.00033 146.3
[M-H]- 195.02989 137.5
[M+Na-2H]- 217.01184 142.4
[M]+ 196.03662 139.4
[M]- 196.03772 139.4
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