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
2
Annotation Hits

0
References

72
Patents

262.12387 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.131146 163.2
[M+Na]+ 285.113088 167.4
[M-H]- 261.116594 162.6
[M+NH4]+ 280.157693 180.2
[M+K]+ 301.087028 166.6
[M+H-H2O]+ 245.121130 157.0
[M+HCOO]- 307.122071 177.8
[M+CH3COO]- 321.137721 196.2
[M+Na-2H]- 283.098536 160.5
[M]+ 262.12332142 171.1
[M]- 262.12441858 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