CID 3365550

4-(1,1-dimethyl-2-nitroethyl)phenyl phenyl sulfone

Structural Information

Molecular Formula
C16H17NO4S
SMILES
CC(C)(C[N+](=O)[O-])C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H17NO4S/c1-16(2,12-17(18)19)13-8-10-15(11-9-13)22(20,21)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKey
UDIUAKAUCQVXAI-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-4-(2-methyl-1-nitropropan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.08783 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.095106 171.8
[M+Na]+ 342.077048 177.6
[M-H]- 318.080554 178.5
[M+NH4]+ 337.121653 185.2
[M+K]+ 358.050988 169.4
[M+H-H2O]+ 302.085090 168.8
[M+HCOO]- 364.086031 189.0
[M+CH3COO]- 378.101681 197.2
[M+Na-2H]- 340.062496 179.1
[M]+ 319.08728142 172.6
[M]- 319.08837858 172.6
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

No patent data available for this compound.