CID 62389731

6-thiaspiro[2.5]octane-1-carboxylic acid

Structural Information

Molecular Formula
C8H12O2S
SMILES
C1CSCCC12CC2C(=O)O
InChI
InChI=1S/C8H12O2S/c9-7(10)6-5-8(6)1-3-11-4-2-8/h6H,1-5H2,(H,9,10)
InChIKey
DVFDZHDIAOOYJD-UHFFFAOYSA-N
Compound name
6-thiaspiro[2.5]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.0558 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.06308 132.8
[M+Na]+ 195.04502 140.2
[M-H]- 171.04852 137.7
[M+NH4]+ 190.08962 150.0
[M+K]+ 211.01896 138.4
[M+H-H2O]+ 155.05306 128.2
[M+HCOO]- 217.05400 146.4
[M+CH3COO]- 231.06965 176.7
[M+Na-2H]- 193.03047 136.6
[M]+ 172.05525 132.6
[M]- 172.05635 132.6
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.