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 161.0
[M+Na]+ 296.07156 167.0
[M-H]- 272.07506 167.7
[M+NH4]+ 291.11616 176.6
[M+K]+ 312.04550 158.6
[M+H-H2O]+ 256.07960 158.2
[M+HCOO]- 318.08054 179.4
[M+CH3COO]- 332.09619 191.8
[M+Na-2H]- 294.05701 166.9
[M]+ 273.08179 160.8
[M]- 273.08289 160.8
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