CID 11124217

96954-01-7

Structural Information

Molecular Formula
C12H22O7S
SMILES
CCCCC(CC)COC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C12H22O7S/c1-3-5-6-9(4-2)8-19-11(13)7-10(12(14)15)20(16,17)18/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17,18)
InChIKey
AXLQWJSLGDHUEJ-UHFFFAOYSA-N
Compound name
4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

310.1086 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11588 170.3
[M+Na]+ 333.09782 173.7
[M+NH4]+ 328.14242 172.2
[M+K]+ 349.07176 172.1
[M-H]- 309.10132 163.4
[M+Na-2H]- 331.08327 166.9
[M]+ 310.10805 168.5
[M]- 310.10915 168.5
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