CID 364237

Benzene, 1-nitro-2-(phenylsulfinyl)-

Structural Information

Molecular Formula
C12H9NO3S
SMILES
C1=CC=C(C=C1)S(=O)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H9NO3S/c14-13(15)11-8-4-5-9-12(11)17(16)10-6-2-1-3-7-10/h1-9H
InChIKey
UQDQXWRDAPUTAL-UHFFFAOYSA-N
Compound name
1-(benzenesulfinyl)-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

247.03032 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.03760 150.4
[M+Na]+ 270.01954 157.1
[M-H]- 246.02304 157.4
[M+NH4]+ 265.06414 166.8
[M+K]+ 285.99348 149.3
[M+H-H2O]+ 230.02758 147.6
[M+HCOO]- 292.02852 170.6
[M+CH3COO]- 306.04417 184.3
[M+Na-2H]- 268.00499 155.7
[M]+ 247.02977 149.8
[M]- 247.03087 149.8
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