CID 67787

370-47-8

Structural Information

Molecular Formula
C7H4F3NO2S
SMILES
C1=CC(=CC(=C1)SC(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H4F3NO2S/c8-7(9,10)14-6-3-1-2-5(4-6)11(12)13/h1-4H
InChIKey
LCYLLPJRCOQTHG-UHFFFAOYSA-N
Compound name
1-nitro-3-(trifluoromethylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

222.99149 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.998766 136.2
[M+Na]+ 245.980708 144.6
[M-H]- 221.984214 136.5
[M+NH4]+ 241.025313 154.2
[M+K]+ 261.954648 137.4
[M+H-H2O]+ 205.988750 132.7
[M+HCOO]- 267.989691 152.6
[M+CH3COO]- 282.005341 179.5
[M+Na-2H]- 243.966156 141.9
[M]+ 222.99094142 132.4
[M]- 222.99203858 132.4
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