CID 123131591

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

Structural Information

Molecular Formula
C12H20O4S
SMILES
CSCCCCCCC/C(=C/C(=O)O)/C(=O)O
InChI
InChI=1S/C12H20O4S/c1-17-8-6-4-2-3-5-7-10(12(15)16)9-11(13)14/h9H,2-8H2,1H3,(H,13,14)(H,15,16)/b10-9-
InChIKey
GADMIJGPIIRJII-KTKRTIGZSA-N
Compound name
(Z)-2-(7-methylsulfanylheptyl)but-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

260.10822 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11550 162.5
[M+Na]+ 283.09744 165.9
[M-H]- 259.10094 158.9
[M+NH4]+ 278.14204 177.9
[M+K]+ 299.07138 162.7
[M+H-H2O]+ 243.10548 156.7
[M+HCOO]- 305.10642 174.2
[M+CH3COO]- 319.12207 190.9
[M+Na-2H]- 281.08289 158.8
[M]+ 260.10767 165.8
[M]- 260.10877 165.8
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.