CID 137945140

2-(2-(but-3-yn-1-yl)-1,3-dioxolan-2-yl)acetic acid

Structural Information

Molecular Formula
C9H12O4
SMILES
C#CCCC1(OCCO1)CC(=O)O
InChI
InChI=1S/C9H12O4/c1-2-3-4-9(7-8(10)11)12-5-6-13-9/h1H,3-7H2,(H,10,11)
InChIKey
XCKKETBJNAXEHF-UHFFFAOYSA-N
Compound name
2-(2-but-3-ynyl-1,3-dioxolan-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.07356 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 134.9
[M+Na]+ 207.06278 144.0
[M-H]- 183.06628 136.6
[M+NH4]+ 202.10738 152.7
[M+K]+ 223.03672 142.7
[M+H-H2O]+ 167.07082 124.6
[M+HCOO]- 229.07176 149.0
[M+CH3COO]- 243.08741 184.4
[M+Na-2H]- 205.04823 140.2
[M]+ 184.07301 130.9
[M]- 184.07411 130.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.