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]+ 213.09438 152.7
[M+Na]+ 235.07632 152.5
[M-H]- 211.07982 155.2
[M+NH4]+ 230.12092 156.5
[M+K]+ 251.05026 158.1
[M+H-H2O]+ 195.08436 137.7
[M+HCOO]- 257.08530 157.5
[M+CH3COO]- 271.10095 209.6
[M+Na-2H]- 233.06177 155.9
[M]+ 212.08655 174.6
[M]- 212.08765 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.