CID 139598040

Dtxsid601028601

Structural Information

Molecular Formula
C12H17NO5S
SMILES
CC1=C(C(=CC=C1)C)N(COC)C(=O)CS(=O)(=O)O
InChI
InChI=1S/C12H17NO5S/c1-9-5-4-6-10(2)12(9)13(8-18-3)11(14)7-19(15,16)17/h4-6H,7-8H2,1-3H3,(H,15,16,17)
InChIKey
YLVNZGGPVBMTNU-UHFFFAOYSA-N
Compound name
2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

287.08273 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09001 161.5
[M+Na]+ 310.07195 168.4
[M-H]- 286.07545 165.4
[M+NH4]+ 305.11655 177.3
[M+K]+ 326.04589 167.0
[M+H-H2O]+ 270.07999 155.0
[M+HCOO]- 332.08093 178.7
[M+CH3COO]- 346.09658 200.7
[M+Na-2H]- 308.05740 163.2
[M]+ 287.08218 167.8
[M]- 287.08328 167.8
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

No patent data available for this compound.