CID 2807180

Oprea1_063724

Structural Information

Molecular Formula

C₂₀H₁₅ClN₂O₃S

SMILES

CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2SC3=C(C=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C20H15ClN2O3S/c1-13-6-8-14(9-7-13)20(24)22-16-4-2-3-5-18(16)27-19-11-10-15(21)12-17(19)23(25)26/h2-12H,1H3,(H,22,24)

InChIKey

DXVQPVBZLUJBHM-UHFFFAOYSA-N

Compound name

N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 398.0492 Da
Monoisotopic Mass: 5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	399.056476	190.8
[M+Na]+	421.038418	196.7
[M-H]-	397.041924	200.2
[M+NH4]+	416.083023	201.4
[M+K]+	437.012358	185.6
[M+H-H2O]+	381.046460	186.6
[M+HCOO]-	443.047401	205.7
[M+CH3COO]-	457.063051	215.3
[M+Na-2H]-	419.023866	193.0
[M]+	398.04865142	192.9
[M]-	398.04974858	192.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.