CID 364238

Nsc630142

Structural Information

Molecular Formula
C13H11NO3S
SMILES
CC1=CC=C(C=C1)S(=O)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C13H11NO3S/c1-10-6-8-11(9-7-10)18(17)13-5-3-2-4-12(13)14(15)16/h2-9H,1H3
InChIKey
NLGBOIUKPNEXTR-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfinyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

261.04596 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.05324 154.6
[M+Na]+ 284.03518 161.6
[M-H]- 260.03868 161.7
[M+NH4]+ 279.07978 170.6
[M+K]+ 300.00912 153.6
[M+H-H2O]+ 244.04322 151.7
[M+HCOO]- 306.04416 174.4
[M+CH3COO]- 320.05981 188.4
[M+Na-2H]- 282.02063 158.7
[M]+ 261.04541 154.6
[M]- 261.04651 154.6
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.