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]+ 233.08421 153.7
[M+Na]+ 255.06615 158.0
[M-H]- 231.06965 150.5
[M+NH4]+ 250.11075 170.2
[M+K]+ 271.04009 155.2
[M+H-H2O]+ 215.07419 148.3
[M+HCOO]- 277.07513 166.0
[M+CH3COO]- 291.09078 185.0
[M+Na-2H]- 253.05160 151.0
[M]+ 232.07638 156.3
[M]- 232.07748 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.