CID 167724184

3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C11H16O2S
SMILES
C1CSCCC1C23CC(C2)(C3)C(=O)O
InChI
InChI=1S/C11H16O2S/c12-9(13)11-5-10(6-11,7-11)8-1-3-14-4-2-8/h8H,1-7H2,(H,12,13)
InChIKey
AZXWAYKZLVAKKC-UHFFFAOYSA-N
Compound name
3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.0871 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.094376 152.7
[M+Na]+ 235.076318 152.5
[M-H]- 211.079824 155.2
[M+NH4]+ 230.120923 156.5
[M+K]+ 251.050258 158.1
[M+H-H2O]+ 195.084360 137.7
[M+HCOO]- 257.085301 157.5
[M+CH3COO]- 271.100951 209.6
[M+Na-2H]- 233.061766 155.9
[M]+ 212.08655142 174.6
[M]- 212.08764858 174.6
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.