CID 106530

Diisopentyl thiomalate

Structural Information

Molecular Formula
C14H26O4S
SMILES
CC(C)CCOC(=O)CC(C(=O)OCCC(C)C)S
InChI
InChI=1S/C14H26O4S/c1-10(2)5-7-17-13(15)9-12(19)14(16)18-8-6-11(3)4/h10-12,19H,5-9H2,1-4H3
InChIKey
HHNLQBYPOOATIP-UHFFFAOYSA-N
Compound name
bis(3-methylbutyl) 2-sulfanylbutanedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

98
Patents

290.15518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.16246 171.0
[M+Na]+ 313.14440 176.6
[M+NH4]+ 308.18900 175.8
[M+K]+ 329.11834 172.0
[M-H]- 289.14790 167.7
[M+Na-2H]- 311.12985 169.5
[M]+ 290.15463 170.8
[M]- 290.15573 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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