CID 101249611

618113-86-3

Structural Information

Molecular Formula
C16H23NO5S
SMILES
CCC1=CC=CC(=C1N(COCC)C(=O)CS(=O)CC(=O)O)C
InChI
InChI=1S/C16H23NO5S/c1-4-13-8-6-7-12(3)16(13)17(11-22-5-2)14(18)9-23(21)10-15(19)20/h6-8H,4-5,9-11H2,1-3H3,(H,19,20)
InChIKey
OKOSPERHYGNSQO-UHFFFAOYSA-N
Compound name
2-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfinylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

341.1297 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13698 178.9
[M+Na]+ 364.11892 186.4
[M+NH4]+ 359.16352 183.4
[M+K]+ 380.09286 181.3
[M-H]- 340.12242 178.2
[M+Na-2H]- 362.10437 180.6
[M]+ 341.12915 179.8
[M]- 341.13025 179.8
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.