CID 123131553

2-[(2'-methylthio)butyl]maleate

Structural Information

Molecular Formula
C9H14O4S
SMILES
CSCCCC/C(=C/C(=O)O)/C(=O)O
InChI
InChI=1S/C9H14O4S/c1-14-5-3-2-4-7(9(12)13)6-8(10)11/h6H,2-5H2,1H3,(H,10,11)(H,12,13)/b7-6-
InChIKey
NRBLWWINQRHBME-SREVYHEPSA-N
Compound name
(Z)-2-(4-methylsulfanylbutyl)but-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

218.06128 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06856 149.2
[M+Na]+ 241.05050 154.0
[M-H]- 217.05400 146.2
[M+NH4]+ 236.09510 166.3
[M+K]+ 257.02444 151.4
[M+H-H2O]+ 201.05854 144.0
[M+HCOO]- 263.05948 161.9
[M+CH3COO]- 277.07513 182.0
[M+Na-2H]- 239.03595 147.0
[M]+ 218.06073 151.5
[M]- 218.06183 151.5
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

No patent data available for this compound.