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]+ 289.06413 161.9
[M+Na]+ 311.04607 168.2
[M-H]- 287.04957 168.3
[M+NH4]+ 306.09067 176.3
[M+K]+ 327.02001 159.5
[M+H-H2O]+ 271.05411 158.5
[M+HCOO]- 333.05505 181.5
[M+CH3COO]- 347.07070 196.5
[M+Na-2H]- 309.03152 164.7
[M]+ 288.05630 160.8
[M]- 288.05740 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.