CID 36681

34128-01-3

Structural Information

Molecular Formula
C6H8O7
SMILES
C(C(C(=O)O)OCC(=O)O)C(=O)O
InChI
InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
CIOXZGOUEYHNBF-UHFFFAOYSA-N
Compound name
2-(carboxymethoxy)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17401
Patents

192.02701 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.034286 135.4
[M+Na]+ 215.016228 140.9
[M-H]- 191.019734 131.5
[M+NH4]+ 210.060833 152.0
[M+K]+ 230.990168 141.6
[M+H-H2O]+ 175.024270 130.6
[M+HCOO]- 237.025211 152.9
[M+CH3COO]- 251.040861 175.1
[M+Na-2H]- 213.001676 136.2
[M]+ 192.02646142 136.4
[M]- 192.02755858 136.4
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