CID 123131514

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

Structural Information

Molecular Formula
C10H16O4S
SMILES
CSCCCCC/C(=C/C(=O)O)/C(=O)O
InChI
InChI=1S/C10H16O4S/c1-15-6-4-2-3-5-8(10(13)14)7-9(11)12/h7H,2-6H2,1H3,(H,11,12)(H,13,14)/b8-7-
InChIKey
FHIODBUYVWQUDO-FPLPWBNLSA-N
Compound name
(Z)-2-(5-methylsulfanylpentyl)but-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

232.07693 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.084206 153.7
[M+Na]+ 255.066148 158.0
[M-H]- 231.069654 150.5
[M+NH4]+ 250.110753 170.2
[M+K]+ 271.040088 155.2
[M+H-H2O]+ 215.074190 148.3
[M+HCOO]- 277.075131 166.0
[M+CH3COO]- 291.090781 185.0
[M+Na-2H]- 253.051596 151.0
[M]+ 232.07638142 156.3
[M]- 232.07747858 156.3
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.