CID 83480098

2-thiaspiro[3.3]heptane-6-carboxylic acid

Structural Information

Molecular Formula
C7H10O2S
SMILES
C1C(CC12CSC2)C(=O)O
InChI
InChI=1S/C7H10O2S/c8-6(9)5-1-7(2-5)3-10-4-7/h5H,1-4H2,(H,8,9)
InChIKey
GJOUBVCEOZPSNZ-UHFFFAOYSA-N
Compound name
2-thiaspiro[3.3]heptane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.04015 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.04743 129.6
[M+Na]+ 181.02937 129.5
[M+NH4]+ 176.07397 131.6
[M+K]+ 197.00331 126.5
[M-H]- 157.03287 125.6
[M+Na-2H]- 179.01482 130.1
[M]+ 158.03960 126.6
[M]- 158.04070 126.6
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.