CID 164448

142609-62-9

Structural Information

Molecular Formula
C9H16O4S2
SMILES
CC(C)CCOC(=O)[C@H]([C@H](C(=O)O)S)S
InChI
InChI=1S/C9H16O4S2/c1-5(2)3-4-13-9(12)7(15)6(14)8(10)11/h5-7,14-15H,3-4H2,1-2H3,(H,10,11)/t6-,7+/m1/s1
InChIKey
RIBYSYWXWXMDSW-RQJHMYQMSA-N
Compound name
(2S,3R)-4-(3-methylbutoxy)-4-oxo-2,3-bis(sulfanyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

58
References

11
Patents

252.049 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.05628 154.8
[M+Na]+ 275.03822 158.4
[M-H]- 251.04172 152.7
[M+NH4]+ 270.08282 171.0
[M+K]+ 291.01216 156.7
[M+H-H2O]+ 235.04626 149.1
[M+HCOO]- 297.04720 160.6
[M+CH3COO]- 311.06285 191.9
[M+Na-2H]- 273.02367 149.6
[M]+ 252.04845 159.1
[M]- 252.04955 159.1
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