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 184.5
[M+Na]+ 403.04897 189.1
[M-H]- 379.05247 190.6
[M+NH4]+ 398.09357 195.9
[M+K]+ 419.02291 180.0
[M+H-H2O]+ 363.05701 181.5
[M+HCOO]- 425.05795 198.4
[M+CH3COO]- 439.07360 212.6
[M+Na-2H]- 401.03442 185.6
[M]+ 380.05920 188.4
[M]- 380.06030 188.4
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.