CID 100912

Dipotassium 1(or 4)-dodecyl 2-sulphonatosuccinate

Structural Information

Molecular Formula
C16H30O7S
SMILES
CCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H30O7S/c1-2-3-4-5-6-7-8-9-10-11-12-23-15(17)13-14(16(18)19)24(20,21)22/h14H,2-13H2,1H3,(H,18,19)(H,20,21,22)
InChIKey
GXJHFVAYHCXDQP-UHFFFAOYSA-N
Compound name
4-dodecoxy-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6696
Patents

366.17123 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17851 186.8
[M+Na]+ 389.16045 188.5
[M-H]- 365.16395 182.4
[M+NH4]+ 384.20505 194.6
[M+K]+ 405.13439 185.9
[M+H-H2O]+ 349.16849 180.4
[M+HCOO]- 411.16943 200.7
[M+CH3COO]- 425.18508 208.6
[M+Na-2H]- 387.14590 183.3
[M]+ 366.17068 194.8
[M]- 366.17178 194.8
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