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]+ 179.04695 135.3
[M+Na]+ 201.02889 142.5
[M-H]- 177.03239 137.8
[M+NH4]+ 196.07349 157.6
[M+K]+ 217.00283 141.1
[M+H-H2O]+ 161.03693 132.2
[M+HCOO]- 223.03787 151.1
[M+CH3COO]- 237.05352 172.9
[M+Na-2H]- 199.01434 140.4
[M]+ 178.03912 136.0
[M]- 178.04022 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.