CID 130514580

3-(2-chloroethyl)oxolane-3-carboxylic acid

Structural Information

Molecular Formula
C7H11ClO3
SMILES
C1COCC1(CCCl)C(=O)O
InChI
InChI=1S/C7H11ClO3/c8-3-1-7(6(9)10)2-4-11-5-7/h1-5H2,(H,9,10)
InChIKey
TWPAXYNFVDWGSO-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)oxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.03967 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.046946 135.3
[M+Na]+ 201.028888 142.5
[M-H]- 177.032394 137.8
[M+NH4]+ 196.073493 157.6
[M+K]+ 217.002828 141.1
[M+H-H2O]+ 161.036930 132.2
[M+HCOO]- 223.037871 151.1
[M+CH3COO]- 237.053521 172.9
[M+Na-2H]- 199.014336 140.4
[M]+ 178.03912142 136.0
[M]- 178.04021858 136.0
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.