CID 15426

Butanedioic acid, sulfo-, 1,4-dioctyl ester

Structural Information

Molecular Formula
C20H38O7S
SMILES
CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25)
InChIKey
OXLXSOPFNVKUMU-UHFFFAOYSA-N
Compound name
1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

849
References

52549
Patents

422.23383 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.24111 204.2
[M+Na]+ 445.22305 213.7
[M-H]- 421.22655 202.3
[M+NH4]+ 440.26765 213.7
[M+K]+ 461.19699 202.1
[M+H-H2O]+ 405.23109 196.9
[M+HCOO]- 467.23203 217.8
[M+CH3COO]- 481.24768 221.9
[M+Na-2H]- 443.20850 199.3
[M]+ 422.23328 211.9
[M]- 422.23438 211.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe