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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08962 158.4
[M+Na]+ 296.07156 173.0
[M+NH4]+ 291.11616 167.7
[M+K]+ 312.04550 166.1
[M-H]- 272.07506 164.5
[M+Na-2H]- 294.05701 167.9
[M]+ 273.08179 162.9
[M]- 273.08289 162.9
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

patents stripe