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
2
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]+ 356.15264 183.0
[M+Na]+ 378.13458 186.5
[M-H]- 354.13808 185.8
[M+NH4]+ 373.17918 195.6
[M+K]+ 394.10852 185.2
[M+H-H2O]+ 338.14262 175.5
[M+HCOO]- 400.14356 196.9
[M+CH3COO]- 414.15921 217.8
[M+Na-2H]- 376.12003 178.1
[M]+ 355.14481 189.8
[M]- 355.14591 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.