CID 3039050

Brn 3007307

Structural Information

Molecular Formula
C17H18N2O4S
SMILES
CCOC(C(=O)C1=CC(=CC=C1)[N+](=O)[O-])NC2=CC=C(C=C2)SC
InChI
InChI=1S/C17H18N2O4S/c1-3-23-17(18-13-7-9-15(24-2)10-8-13)16(20)12-5-4-6-14(11-12)19(21)22/h4-11,17-18H,3H2,1-2H3
InChIKey
LPPUMUBGSJOTPE-UHFFFAOYSA-N
Compound name
2-ethoxy-2-(4-methylsulfanylanilino)-1-(3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.09872 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10600 175.5
[M+Na]+ 369.08794 187.2
[M+NH4]+ 364.13254 182.3
[M+K]+ 385.06188 182.0
[M-H]- 345.09144 180.5
[M+Na-2H]- 367.07339 182.4
[M]+ 346.09817 178.8
[M]- 346.09927 178.8
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.