CID 111366

68797-49-9

Structural Information

Molecular Formula
C10H18O7S
SMILES
CC(C)CC(C)OC(=O)C(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C10H18O7S/c1-6(2)4-7(3)17-10(13)8(5-9(11)12)18(14,15)16/h6-8H,4-5H2,1-3H3,(H,11,12)(H,14,15,16)
InChIKey
KJBSCQPQSDIHJX-UHFFFAOYSA-N
Compound name
4-(4-methylpentan-2-yloxy)-4-oxo-3-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

282.07733 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08461 159.1
[M+Na]+ 305.06655 162.9
[M-H]- 281.07005 156.0
[M+NH4]+ 300.11115 173.2
[M+K]+ 321.04049 162.8
[M+H-H2O]+ 265.07459 154.1
[M+HCOO]- 327.07553 168.9
[M+CH3COO]- 341.09118 192.9
[M+Na-2H]- 303.05200 156.2
[M]+ 282.07678 163.7
[M]- 282.07788 163.7
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