CID 97984

Butanedioic acid, mercapto-, dibutyl ester

Structural Information

Molecular Formula
C12H22O4S
SMILES
CCCCOC(=O)CC(C(=O)OCCCC)S
InChI
InChI=1S/C12H22O4S/c1-3-5-7-15-11(13)9-10(17)12(14)16-8-6-4-2/h10,17H,3-9H2,1-2H3
InChIKey
CEAVWKAXWLZMFB-UHFFFAOYSA-N
Compound name
dibutyl 2-sulfanylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

262.12387 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.13115 163.2
[M+Na]+ 285.11309 167.4
[M-H]- 261.11659 162.6
[M+NH4]+ 280.15769 180.2
[M+K]+ 301.08703 166.6
[M+H-H2O]+ 245.12113 157.0
[M+HCOO]- 307.12207 177.8
[M+CH3COO]- 321.13772 196.2
[M+Na-2H]- 283.09854 160.5
[M]+ 262.12332 171.1
[M]- 262.12442 171.1
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

patents stripe