CID 4606840

Alpha,alpha-dimethyl-4-nitrobenzyl phenyl sulfide

Structural Information

Molecular Formula

C₁₅H₁₅NO₂S

SMILES

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

InChI

InChI=1S/C15H15NO2S/c1-15(2,19-14-6-4-3-5-7-14)12-8-10-13(11-9-12)16(17)18/h3-11H,1-2H3

InChIKey

OPTWPQCCDJOHII-UHFFFAOYSA-N

Compound name

1-nitro-4-(2-phenylsulfanylpropan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 273.08234 Da
Monoisotopic Mass: 4.3
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]+	274.089616	161.0
[M+Na]+	296.071558	167.0
[M-H]-	272.075064	167.7
[M+NH4]+	291.116163	176.6
[M+K]+	312.045498	158.6
[M+H-H2O]+	256.079600	158.2
[M+HCOO]-	318.080541	179.4
[M+CH3COO]-	332.096191	191.8
[M+Na-2H]-	294.057006	166.9
[M]+	273.08179142	160.8
[M]-	273.08288858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe