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 120.7
[M+Na]+ 181.02937 123.3
[M-H]- 157.03287 124.3
[M+NH4]+ 176.07397 129.3
[M+K]+ 197.00331 127.7
[M+H-H2O]+ 141.03741 106.9
[M+HCOO]- 203.03835 132.6
[M+CH3COO]- 217.05400 185.0
[M+Na-2H]- 179.01482 123.7
[M]+ 158.03960 135.5
[M]- 158.04070 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.