CID 75152

4-methoxyisophthalic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

197
Patents

196.03717 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 136.4
[M+Na]+ 219.02639 144.6
[M-H]- 195.02989 138.1
[M+NH4]+ 214.07099 154.4
[M+K]+ 235.00033 143.5
[M+H-H2O]+ 179.03443 131.2
[M+HCOO]- 241.03537 157.5
[M+CH3COO]- 255.05102 178.9
[M+Na-2H]- 217.01184 140.0
[M]+ 196.03662 138.0
[M]- 196.03772 138.0
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