CID 20341174

18263-95-1

Structural Information

Molecular Formula
C10H8O6
SMILES
COC(=O)C1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C10H8O6/c1-16-10(15)7-3-5(8(11)12)2-6(4-7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKey
STBOKQUWWUFPAZ-UHFFFAOYSA-N
Compound name
5-methoxycarbonylbenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

214
Patents

224.03209 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.039366 142.1
[M+Na]+ 247.021308 149.8
[M-H]- 223.024814 143.7
[M+NH4]+ 242.065913 158.8
[M+K]+ 262.995248 149.1
[M+H-H2O]+ 207.029350 136.6
[M+HCOO]- 269.030291 162.3
[M+CH3COO]- 283.045941 183.7
[M+Na-2H]- 245.006756 144.0
[M]+ 224.03154142 144.1
[M]- 224.03263858 144.1
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