CID 5178727

93523-11-6

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]+ 277.064126 161.0
[M+Na]+ 299.046068 166.2
[M-H]- 275.049574 167.7
[M+NH4]+ 294.090673 177.5
[M+K]+ 315.020008 158.4
[M+H-H2O]+ 259.054110 158.0
[M+HCOO]- 321.055051 182.5
[M+CH3COO]- 335.070701 191.8
[M+Na-2H]- 297.031516 164.3
[M]+ 276.05630142 160.6
[M]- 276.05739858 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.