CID 123131528

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

Structural Information

Molecular Formula
C11H18O4S
SMILES
CSCCCCCC/C(=C/C(=O)O)/C(=O)O
InChI
InChI=1S/C11H18O4S/c1-16-7-5-3-2-4-6-9(11(14)15)8-10(12)13/h8H,2-7H2,1H3,(H,12,13)(H,14,15)/b9-8-
InChIKey
BDWTWLBLUBGINP-HJWRWDBZSA-N
Compound name
(Z)-2-(6-methylsulfanylhexyl)but-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

246.09258 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09986 158.1
[M+Na]+ 269.08180 162.0
[M-H]- 245.08530 154.7
[M+NH4]+ 264.12640 174.0
[M+K]+ 285.05574 158.9
[M+H-H2O]+ 229.08984 152.5
[M+HCOO]- 291.09078 170.1
[M+CH3COO]- 305.10643 188.0
[M+Na-2H]- 267.06725 154.9
[M]+ 246.09203 161.1
[M]- 246.09313 161.1
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.