CID 122164866

2-(2-methylsulfanyl)propylmaleate

Structural Information

Molecular Formula
C8H12O4S
SMILES
CSCCC/C(=C/C(=O)O)/C(=O)O
InChI
InChI=1S/C8H12O4S/c1-13-4-2-3-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/b6-5-
InChIKey
RQAOZCCKOFEXBK-WAYWQWQTSA-N
Compound name
(Z)-2-(3-methylsulfanylpropyl)but-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

204.04562 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.05290 144.8
[M+Na]+ 227.03484 150.0
[M-H]- 203.03834 142.0
[M+NH4]+ 222.07944 162.4
[M+K]+ 243.00878 147.7
[M+H-H2O]+ 187.04288 139.8
[M+HCOO]- 249.04382 157.8
[M+CH3COO]- 263.05947 179.0
[M+Na-2H]- 225.02029 143.1
[M]+ 204.04507 146.7
[M]- 204.04617 146.7
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.