CID 62740618

3-[(3-chlorophenyl)methyl]oxolane-3-carboxylic acid

Structural Information

Molecular Formula
C12H13ClO3
SMILES
C1COCC1(CC2=CC(=CC=C2)Cl)C(=O)O
InChI
InChI=1S/C12H13ClO3/c13-10-3-1-2-9(6-10)7-12(11(14)15)4-5-16-8-12/h1-3,6H,4-5,7-8H2,(H,14,15)
InChIKey
PRLQSBHXPDYLQU-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)methyl]oxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.05533 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.062606 151.1
[M+Na]+ 263.044548 158.7
[M-H]- 239.048054 157.1
[M+NH4]+ 258.089153 171.0
[M+K]+ 279.018488 155.6
[M+H-H2O]+ 223.052590 146.5
[M+HCOO]- 285.053531 167.0
[M+CH3COO]- 299.069181 184.6
[M+Na-2H]- 261.029996 155.0
[M]+ 240.05478142 151.9
[M]- 240.05587858 151.9
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.