CID 5178727

3-(3-nitroanilino)-1-(2-thienyl)-1-propanone

Structural Information

Molecular Formula
C13H12N2O3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NCCC(=O)C2=CC=CS2
InChI
InChI=1S/C13H12N2O3S/c16-12(13-5-2-8-19-13)6-7-14-10-3-1-4-11(9-10)15(17)18/h1-5,8-9,14H,6-7H2
InChIKey
LECXGQWDIZYPGB-UHFFFAOYSA-N
Compound name
3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.05685 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06413 161.0
[M+Na]+ 299.04607 166.2
[M-H]- 275.04957 167.7
[M+NH4]+ 294.09067 177.5
[M+K]+ 315.02001 158.4
[M+H-H2O]+ 259.05411 158.0
[M+HCOO]- 321.05505 182.5
[M+CH3COO]- 335.07070 191.8
[M+Na-2H]- 297.03152 164.3
[M]+ 276.05630 160.6
[M]- 276.05740 160.6
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.