CID 365385

Nsc632998

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₄S

SMILES

CC1=CC(=C(C=C1)SC2=C(C=C(C=C2)C)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H12N2O4S/c1-9-3-5-13(11(7-9)15(17)18)21-14-6-4-10(2)8-12(14)16(19)20/h3-8H,1-2H3

InChIKey

MOZORIAOSRTCOV-UHFFFAOYSA-N

Compound name

4-methyl-1-(4-methyl-2-nitrophenyl)sulfanyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 304.0518 Da
Monoisotopic Mass: 4.4
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]+	305.059076	168.2
[M+Na]+	327.041018	174.1
[M-H]-	303.044524	175.1
[M+NH4]+	322.085623	181.3
[M+K]+	343.014958	161.6
[M+H-H2O]+	287.049060	168.9
[M+HCOO]-	349.050001	188.1
[M+CH3COO]-	363.065651	194.2
[M+Na-2H]-	325.026466	172.8
[M]+	304.05125142	167.0
[M]-	304.05234858	167.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.