CID 116017

63979-91-9

Structural Information

Molecular Formula
C15H12N2O4S
SMILES
CC(=O)C1=CC(=C(C=C1)SC2=CC=CC=C2NC=O)[N+](=O)[O-]
InChI
InChI=1S/C15H12N2O4S/c1-10(19)11-6-7-15(13(8-11)17(20)21)22-14-5-3-2-4-12(14)16-9-18/h2-9H,1H3,(H,16,18)
InChIKey
OZEUKTNKVSPMJK-UHFFFAOYSA-N
Compound name
N-[2-(4-acetyl-2-nitrophenyl)sulfanylphenyl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0518 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05908 168.8
[M+Na]+ 339.04102 174.7
[M-H]- 315.04452 175.6
[M+NH4]+ 334.08562 182.1
[M+K]+ 355.01496 166.1
[M+H-H2O]+ 299.04906 165.0
[M+HCOO]- 361.05000 189.1
[M+CH3COO]- 375.06565 201.4
[M+Na-2H]- 337.02647 172.4
[M]+ 316.05125 169.7
[M]- 316.05235 169.7
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.