CID 146679048

Dtxsid301020822

Structural Information

Molecular Formula
C17H25NO5S
SMILES
CCC1=CC=CC(=C1N(COC(C)C)C(=O)CS(=O)CC(=O)O)C
InChI
InChI=1S/C17H25NO5S/c1-5-14-8-6-7-13(4)17(14)18(11-23-12(2)3)15(19)9-24(22)10-16(20)21/h6-8,12H,5,9-11H2,1-4H3,(H,20,21)
InChIKey
RZFFEVPKDAJBNV-UHFFFAOYSA-N
Compound name
2-[2-[2-ethyl-6-methyl-N-(propan-2-yloxymethyl)anilino]-2-oxoethyl]sulfinylacetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

355.14536 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.152636 183.0
[M+Na]+ 378.134578 186.5
[M-H]- 354.138084 185.8
[M+NH4]+ 373.179183 195.6
[M+K]+ 394.108518 185.2
[M+H-H2O]+ 338.142620 175.5
[M+HCOO]- 400.143561 196.9
[M+CH3COO]- 414.159211 217.8
[M+Na-2H]- 376.120026 178.1
[M]+ 355.14481142 189.8
[M]- 355.14590858 189.8
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

No patent data available for this compound.