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]+ 241.06261 151.1
[M+Na]+ 263.04455 158.7
[M-H]- 239.04805 157.1
[M+NH4]+ 258.08915 171.0
[M+K]+ 279.01849 155.6
[M+H-H2O]+ 223.05259 146.5
[M+HCOO]- 285.05353 167.0
[M+CH3COO]- 299.06918 184.6
[M+Na-2H]- 261.03000 155.0
[M]+ 240.05478 151.9
[M]- 240.05588 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.