CID 361291

Nsc624233

Structural Information

Molecular Formula
C13H11NO3S
SMILES
COC1=CC=C(C=C1)SC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C13H11NO3S/c1-17-10-6-8-11(9-7-10)18-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3
InChIKey
XTICKEODMBAWOV-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

261.04596 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.05324 155.3
[M+Na]+ 284.03518 162.4
[M-H]- 260.03868 162.4
[M+NH4]+ 279.07978 171.5
[M+K]+ 300.00912 154.5
[M+H-H2O]+ 244.04322 152.3
[M+HCOO]- 306.04416 176.0
[M+CH3COO]- 320.05981 188.6
[M+Na-2H]- 282.02063 160.5
[M]+ 261.04541 156.7
[M]- 261.04651 156.7
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