CID 101414422

3-(1-hydroxymethyl-1-propenyl)pentanedioic acid

Structural Information

Molecular Formula
C9H14O5
SMILES
C/C=C(\CO)/C(CC(=O)O)CC(=O)O
InChI
InChI=1S/C9H14O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,7,10H,3-5H2,1H3,(H,11,12)(H,13,14)/b6-2+
InChIKey
FUMUSIMACHNZQF-QHHAFSJGSA-N
Compound name
3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.08412 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.091396 145.4
[M+Na]+ 225.073338 149.9
[M-H]- 201.076844 141.1
[M+NH4]+ 220.117943 161.9
[M+K]+ 241.047278 148.8
[M+H-H2O]+ 185.081380 140.7
[M+HCOO]- 247.082321 161.4
[M+CH3COO]- 261.097971 178.9
[M+Na-2H]- 223.058786 144.3
[M]+ 202.08357142 144.5
[M]- 202.08466858 144.5
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

No patent data available for this compound.