CID 2775520

4-methylthio-3-nitrobenzotrifluoride

Structural Information

Molecular Formula
C8H6F3NO2S
SMILES
CSC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H6F3NO2S/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
InChIKey
OEOKNZHWNVTEMR-UHFFFAOYSA-N
Compound name
1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.00714 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.014416 140.4
[M+Na]+ 259.996358 149.2
[M-H]- 235.999864 140.8
[M+NH4]+ 255.040963 158.1
[M+K]+ 275.970298 141.8
[M+H-H2O]+ 220.004400 136.9
[M+HCOO]- 282.005341 156.4
[M+CH3COO]- 296.020991 183.6
[M+Na-2H]- 257.981806 145.0
[M]+ 237.00659142 137.2
[M]- 237.00768858 137.2
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.