CID 73774790

Dtxsid501255617

Structural Information

Molecular Formula
C8H14O5
SMILES
CCC(CCCO)(C(=O)O)C(=O)O
InChI
InChI=1S/C8H14O5/c1-2-8(6(10)11,7(12)13)4-3-5-9/h9H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKey
LZLZSSGOHJSSBO-UHFFFAOYSA-N
Compound name
2-ethyl-2-(3-hydroxypropyl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

190.08412 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.091396 141.2
[M+Na]+ 213.073338 146.6
[M-H]- 189.076844 137.1
[M+NH4]+ 208.117943 158.5
[M+K]+ 229.047278 145.7
[M+H-H2O]+ 173.081380 137.1
[M+HCOO]- 235.082321 157.8
[M+CH3COO]- 249.097971 175.8
[M+Na-2H]- 211.058786 144.1
[M]+ 190.08357142 141.5
[M]- 190.08466858 141.5
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