CID 116017

2-nitro-4-acetyl-2'-formylaminodiphenyl sulfide

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]+ 317.059076 168.8
[M+Na]+ 339.041018 174.7
[M-H]- 315.044524 175.6
[M+NH4]+ 334.085623 182.1
[M+K]+ 355.014958 166.1
[M+H-H2O]+ 299.049060 165.0
[M+HCOO]- 361.050001 189.1
[M+CH3COO]- 375.065651 201.4
[M+Na-2H]- 337.026466 172.4
[M]+ 316.05125142 169.7
[M]- 316.05234858 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.