CID 116016

1-{4-[(2-aminophenyl)thio]-3-nitrophenyl}ethan-1-one

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
CC(=O)C1=CC(=C(C=C1)SC2=CC=CC=C2N)[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O3S/c1-9(17)10-6-7-14(12(8-10)16(18)19)20-13-5-3-2-4-11(13)15/h2-8H,15H2,1H3
InChIKey
KQQWGWNTDJNMEF-UHFFFAOYSA-N
Compound name
1-[4-(2-aminophenyl)sulfanyl-3-nitrophenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

288.05685 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06413 160.1
[M+Na]+ 311.04607 173.5
[M+NH4]+ 306.09067 168.1
[M+K]+ 327.02001 167.9
[M-H]- 287.04957 166.0
[M+Na-2H]- 309.03152 167.8
[M]+ 288.05630 164.0
[M]- 288.05740 164.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.