CID 102796

Butanedioic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt

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
3
Annotation Hits

0
References

569
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 183.3
[M+Na]+ 389.16045 184.7
[M-H]- 365.16395 180.8
[M+NH4]+ 384.20505 204.6
[M+K]+ 405.13439 185.4
[M+H-H2O]+ 349.16849 177.7
[M+HCOO]- 411.16943 194.7
[M+CH3COO]- 425.18508 214.0
[M+Na-2H]- 387.14590 176.4
[M]+ 366.17068 190.9
[M]- 366.17178 190.9
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