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]+ 238.01442 140.4
[M+Na]+ 259.99636 149.2
[M-H]- 235.99986 140.8
[M+NH4]+ 255.04096 158.1
[M+K]+ 275.97030 141.8
[M+H-H2O]+ 220.00440 136.9
[M+HCOO]- 282.00534 156.4
[M+CH3COO]- 296.02099 183.6
[M+Na-2H]- 257.98181 145.0
[M]+ 237.00659 137.2
[M]- 237.00769 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.