CID 4166625

4778-99-8

Structural Information

Molecular Formula
C11H12O6
SMILES
COC1=CC(=C(C(=C1)OC)C(=O)O)CC(=O)O
InChI
InChI=1S/C11H12O6/c1-16-7-3-6(4-9(12)13)10(11(14)15)8(5-7)17-2/h3,5H,4H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
AGUZDPQUSFEZEP-UHFFFAOYSA-N
Compound name
2-(carboxymethyl)-4,6-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

240.06339 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07067 147.4
[M+Na]+ 263.05261 155.4
[M-H]- 239.05611 149.0
[M+NH4]+ 258.09721 163.8
[M+K]+ 279.02655 154.6
[M+H-H2O]+ 223.06065 141.7
[M+HCOO]- 285.06159 168.0
[M+CH3COO]- 299.07724 188.5
[M+Na-2H]- 261.03806 149.4
[M]+ 240.06284 151.5
[M]- 240.06394 151.5
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