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]+ 159.047426 120.7
[M+Na]+ 181.029368 123.3
[M-H]- 157.032874 124.3
[M+NH4]+ 176.073973 129.3
[M+K]+ 197.003308 127.7
[M+H-H2O]+ 141.037410 106.9
[M+HCOO]- 203.038351 132.6
[M+CH3COO]- 217.054001 185.0
[M+Na-2H]- 179.014816 123.7
[M]+ 158.03960142 135.5
[M]- 158.04069858 135.5
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.