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]+ 185.080836 134.9
[M+Na]+ 207.062778 144.0
[M-H]- 183.066284 136.6
[M+NH4]+ 202.107383 152.7
[M+K]+ 223.036718 142.7
[M+H-H2O]+ 167.070820 124.6
[M+HCOO]- 229.071761 149.0
[M+CH3COO]- 243.087411 184.4
[M+Na-2H]- 205.048226 140.2
[M]+ 184.07301142 130.9
[M]- 184.07410858 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.