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]+ 347.105996 178.5
[M+Na]+ 369.087938 182.0
[M-H]- 345.091444 184.5
[M+NH4]+ 364.132543 190.2
[M+K]+ 385.061878 174.1
[M+H-H2O]+ 329.095980 174.1
[M+HCOO]- 391.096921 196.9
[M+CH3COO]- 405.112571 207.9
[M+Na-2H]- 367.073386 180.7
[M]+ 346.09817142 179.7
[M]- 346.09926858 179.7
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.