CID 39134

Brn 3014193

Structural Information

Molecular Formula
C17H17ClN2O4S
SMILES
CCOC(C(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-])NC2=CC=C(C=C2)SC
InChI
InChI=1S/C17H17ClN2O4S/c1-3-24-17(19-12-5-7-13(25-2)8-6-12)16(21)11-4-9-14(18)15(10-11)20(22)23/h4-10,17,19H,3H2,1-2H3
InChIKey
FALVILQYMRNRNL-UHFFFAOYSA-N
Compound name
1-(4-chloro-3-nitrophenyl)-2-ethoxy-2-(4-methylsulfanylanilino)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.05975 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.06703 182.3
[M+Na]+ 403.04897 195.3
[M+NH4]+ 398.09357 189.5
[M+K]+ 419.02291 189.2
[M-H]- 379.05247 187.5
[M+Na-2H]- 401.03442 189.0
[M]+ 380.05920 186.2
[M]- 380.06030 186.2
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.