CID 102796

2373-38-8

Structural Information

Molecular Formula
C16H30O7S
SMILES
CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(=O)(=O)O
InChI
InChI=1S/C16H30O7S/c1-10(2)7-12(5)22-15(17)9-14(24(19,20)21)16(18)23-13(6)8-11(3)4/h10-14H,7-9H2,1-6H3,(H,19,20,21)
InChIKey
CLJDUFMUISGSEC-UHFFFAOYSA-N
Compound name
1,4-bis(4-methylpentan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

520
Patents

366.17123 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17851 183.6
[M+Na]+ 389.16045 185.8
[M+NH4]+ 384.20505 204.1
[M+K]+ 405.13439 185.6
[M-H]- 365.16395 176.4
[M+Na-2H]- 387.14590 179.3
[M]+ 366.17068 181.5
[M]- 366.17178 181.5
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