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

35
Patents

166.01222 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.019496 131.6
[M+Na]+ 189.001438 138.3
[M-H]- 165.004944 130.3
[M+NH4]+ 184.046043 151.8
[M+K]+ 204.975378 135.3
[M+H-H2O]+ 149.009480 126.6
[M+HCOO]- 211.010421 142.2
[M+CH3COO]- 225.026071 174.3
[M+Na-2H]- 186.986886 131.5
[M]+ 166.01167142 134.7
[M]- 166.01276858 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