CID 3040880

Brn 2901487

Structural Information

Molecular Formula
C19H21NO4S
SMILES
CCOC(C(=O)C1=CC=C(C=C1)SCC)NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C19H21NO4S/c1-3-24-18(20-15-9-5-14(6-10-15)19(22)23)17(21)13-7-11-16(12-8-13)25-4-2/h5-12,18,20H,3-4H2,1-2H3,(H,22,23)
InChIKey
SGBJENIWKNFLIB-UHFFFAOYSA-N
Compound name
4-[[1-ethoxy-2-(4-ethylsulfanylphenyl)-2-oxoethyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.11914 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12642 184.2
[M+Na]+ 382.10836 188.1
[M-H]- 358.11186 188.8
[M+NH4]+ 377.15296 195.7
[M+K]+ 398.08230 184.0
[M+H-H2O]+ 342.11640 175.8
[M+HCOO]- 404.11734 199.2
[M+CH3COO]- 418.13299 214.6
[M+Na-2H]- 380.09381 182.6
[M]+ 359.11859 187.8
[M]- 359.11969 187.8
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.