CID 116016

63979-90-8

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]+ 289.064126 161.9
[M+Na]+ 311.046068 168.2
[M-H]- 287.049574 168.3
[M+NH4]+ 306.090673 176.3
[M+K]+ 327.020008 159.5
[M+H-H2O]+ 271.054110 158.5
[M+HCOO]- 333.055051 181.5
[M+CH3COO]- 347.070701 196.5
[M+Na-2H]- 309.031516 164.7
[M]+ 288.05630142 160.8
[M]- 288.05739858 160.8
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.