CID 96109

4-nitrothioanisole

Structural Information

Molecular Formula
C7H7NO2S
SMILES
CSC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey
NEZGPRYOJVPJKL-UHFFFAOYSA-N
Compound name
1-methylsulfanyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

332
Patents

169.01974 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 129.3
[M+Na]+ 192.00896 142.9
[M+NH4]+ 187.05356 138.9
[M+K]+ 207.98290 137.1
[M-H]- 168.01246 133.4
[M+Na-2H]- 189.99441 136.4
[M]+ 169.01919 132.8
[M]- 169.02029 132.8
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