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]+ 203.09140 145.4
[M+Na]+ 225.07334 149.9
[M-H]- 201.07684 141.1
[M+NH4]+ 220.11794 161.9
[M+K]+ 241.04728 148.8
[M+H-H2O]+ 185.08138 140.7
[M+HCOO]- 247.08232 161.4
[M+CH3COO]- 261.09797 178.9
[M+Na-2H]- 223.05879 144.3
[M]+ 202.08357 144.5
[M]- 202.08467 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.