CID 11550063

4-(methyldisulfanyl)butanoic acid

Structural Information

Molecular Formula
C5H10O2S2
SMILES
CSSCCCC(=O)O
InChI
InChI=1S/C5H10O2S2/c1-8-9-4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKey
CXRDNLDONYMEBK-UHFFFAOYSA-N
Compound name
4-(methyldisulfanyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

166.01222 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.01950 131.6
[M+Na]+ 189.00144 138.3
[M-H]- 165.00494 130.3
[M+NH4]+ 184.04604 151.8
[M+K]+ 204.97538 135.3
[M+H-H2O]+ 149.00948 126.6
[M+HCOO]- 211.01042 142.2
[M+CH3COO]- 225.02607 174.3
[M+Na-2H]- 186.98689 131.5
[M]+ 166.01167 134.7
[M]- 166.01277 134.7
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