CID 9877428

3-(methyldisulfanyl)propanoic acid

Structural Information

Molecular Formula
C4H8O2S2
SMILES
CSSCCC(=O)O
InChI
InChI=1S/C4H8O2S2/c1-7-8-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey
GHYWXMNHUWSLHA-UHFFFAOYSA-N
Compound name
3-(methyldisulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

260
Patents

151.99657 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.003846 127.4
[M+Na]+ 174.985788 134.5
[M-H]- 150.989294 126.3
[M+NH4]+ 170.030393 148.1
[M+K]+ 190.959728 131.8
[M+H-H2O]+ 134.993830 122.6
[M+HCOO]- 196.994771 138.3
[M+CH3COO]- 211.010421 171.4
[M+Na-2H]- 172.971236 127.7
[M]+ 151.99602142 130.1
[M]- 151.99711858 130.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe