CID 53685022

2-sulfanylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C7H12O2S
SMILES
C1CCC(C(C1)C(=O)O)S
InChI
InChI=1S/C7H12O2S/c8-7(9)5-3-1-2-4-6(5)10/h5-6,10H,1-4H2,(H,8,9)
InChIKey
BJHARLJQBXHVKE-UHFFFAOYSA-N
Compound name
2-sulfanylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

160.0558 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.063076 132.4
[M+Na]+ 183.045018 138.0
[M-H]- 159.048524 134.3
[M+NH4]+ 178.089623 152.9
[M+K]+ 199.018958 136.3
[M+H-H2O]+ 143.053060 127.5
[M+HCOO]- 205.054001 146.0
[M+CH3COO]- 219.069651 172.7
[M+Na-2H]- 181.030466 133.2
[M]+ 160.05525142 129.6
[M]- 160.05634858 129.6
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

patents stripe