CID 170915096

5-(5-chlorothiophen-2-yl)-3-oxabicyclo(3.1.1)heptane-1-carboxylic acid

Structural Information

Molecular Formula
C11H11ClO3S
SMILES
C1C2(CC1(COC2)C(=O)O)C3=CC=C(S3)Cl
InChI
InChI=1S/C11H11ClO3S/c12-8-2-1-7(16-8)10-3-11(4-10,9(13)14)6-15-5-10/h1-2H,3-6H2,(H,13,14)
InChIKey
AOMSFBMSARPNCD-UHFFFAOYSA-N
Compound name
5-(5-chlorothiophen-2-yl)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.01175 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.01903 152.7
[M+Na]+ 281.00097 159.0
[M-H]- 257.00447 154.3
[M+NH4]+ 276.04557 172.0
[M+K]+ 296.97491 159.4
[M+H-H2O]+ 241.00901 146.6
[M+HCOO]- 303.00995 156.4
[M+CH3COO]- 317.02560 163.6
[M+Na-2H]- 278.98642 161.1
[M]+ 258.01120 168.6
[M]- 258.01230 168.6
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.