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
3
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 183.1
[M-H]- 340.12242 181.8
[M+NH4]+ 359.16352 192.2
[M+K]+ 380.09286 181.5
[M+H-H2O]+ 324.12696 171.3
[M+HCOO]- 386.12790 194.2
[M+CH3COO]- 400.14355 213.9
[M+Na-2H]- 362.10437 175.5
[M]+ 341.12915 185.9
[M]- 341.13025 185.9
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.