CID 25055636

Chembl466001

Structural Information

Molecular Formula
C9H17Cl2NO5S
SMILES
CC(C)(COC(=O)C(C)(C)CS(=O)(=O)O)N(Cl)Cl
InChI
InChI=1S/C9H17Cl2NO5S/c1-8(2,6-18(14,15)16)7(13)17-5-9(3,4)12(10)11/h5-6H2,1-4H3,(H,14,15,16)
InChIKey
NOJOBTMRUMRXRQ-UHFFFAOYSA-N
Compound name
3-[2-(dichloroamino)-2-methylpropoxy]-2,2-dimethyl-3-oxopropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

321.02045 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.02773 162.8
[M+Na]+ 344.00967 169.3
[M-H]- 320.01317 163.5
[M+NH4]+ 339.05427 178.5
[M+K]+ 359.98361 166.7
[M+H-H2O]+ 304.01771 160.4
[M+HCOO]- 366.01865 167.3
[M+CH3COO]- 380.03430 202.6
[M+Na-2H]- 341.99512 166.2
[M]+ 321.01990 171.1
[M]- 321.02100 171.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe