CID 3015353

Sodium 1,4-diisopentyl sulphonatosuccinate

Structural Information

Molecular Formula
C14H26O7S
SMILES
CC(C)CCOC(=O)CC(C(=O)OCCC(C)C)S(=O)(=O)O
InChI
InChI=1S/C14H26O7S/c1-10(2)5-7-20-13(15)9-12(22(17,18)19)14(16)21-8-6-11(3)4/h10-12H,5-9H2,1-4H3,(H,17,18,19)
InChIKey
QORIJDZSLIMING-UHFFFAOYSA-N
Compound name
1,4-bis(3-methylbutoxy)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

338.13992 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14720 176.8
[M+Na]+ 361.12914 179.4
[M-H]- 337.13264 174.5
[M+NH4]+ 356.17374 194.2
[M+K]+ 377.10308 179.4
[M+H-H2O]+ 321.13718 171.0
[M+HCOO]- 383.13812 186.9
[M+CH3COO]- 397.15377 206.3
[M+Na-2H]- 359.11459 172.6
[M]+ 338.13937 184.7
[M]- 338.14047 184.7
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

patents stripe