CID 363891

1-nitro-4-[(phenylsulfonyl)methyl]benzene

Structural Information

Molecular Formula
C13H11NO4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11NO4S/c15-14(16)12-8-6-11(7-9-12)10-19(17,18)13-4-2-1-3-5-13/h1-9H,10H2
InChIKey
YPRBJNYHZJWBGQ-UHFFFAOYSA-N
Compound name
1-(benzenesulfonylmethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

277.0409 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04818 158.8
[M+Na]+ 300.03012 165.7
[M-H]- 276.03362 165.8
[M+NH4]+ 295.07472 173.9
[M+K]+ 316.00406 157.6
[M+H-H2O]+ 260.03816 155.9
[M+HCOO]- 322.03910 178.5
[M+CH3COO]- 336.05475 188.0
[M+Na-2H]- 298.01557 166.0
[M]+ 277.04035 159.2
[M]- 277.04145 159.2
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

patents stripe