CID 4414245

Alpha,alpha-dimethyl-4-nitrobenzyl phenyl sulfone

Structural Information

Molecular Formula
C15H15NO4S
SMILES
CC(C)(C1=CC=C(C=C1)[N+](=O)[O-])S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H15NO4S/c1-15(2,12-8-10-13(11-9-12)16(17)18)21(19,20)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKey
BPNSEQLDWOOJRQ-UHFFFAOYSA-N
Compound name
1-[2-(benzenesulfonyl)propan-2-yl]-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.07217 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07945 167.1
[M+Na]+ 328.06139 173.4
[M-H]- 304.06489 174.0
[M+NH4]+ 323.10599 181.1
[M+K]+ 344.03533 165.4
[M+H-H2O]+ 288.06943 164.4
[M+HCOO]- 350.07037 184.6
[M+CH3COO]- 364.08602 194.2
[M+Na-2H]- 326.04684 174.9
[M]+ 305.07162 167.6
[M]- 305.07272 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.