CID 504061

4-(2-nitro-1-phenyl-ethyl)sulfonylaniline

Structural Information

Molecular Formula
C14H14N2O4S
SMILES
C1=CC=C(C=C1)C(C[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C14H14N2O4S/c15-12-6-8-13(9-7-12)21(19,20)14(10-16(17)18)11-4-2-1-3-5-11/h1-9,14H,10,15H2
InChIKey
IDQKCJOGAVMSOT-UHFFFAOYSA-N
Compound name
4-(2-nitro-1-phenylethyl)sulfonylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0674 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07468 165.3
[M+Na]+ 329.05662 170.3
[M-H]- 305.06012 171.3
[M+NH4]+ 324.10122 178.4
[M+K]+ 345.03056 162.0
[M+H-H2O]+ 289.06466 162.0
[M+HCOO]- 351.06560 183.9
[M+CH3COO]- 365.08125 195.8
[M+Na-2H]- 327.04207 171.0
[M]+ 306.06685 163.6
[M]- 306.06795 163.6
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.