CID 2733395

23165-29-9

Structural Information

Molecular Formula
C9H3F6NS
SMILES
C1=C(C=C(C=C1C(F)(F)F)N=C=S)C(F)(F)F
InChI
InChI=1S/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
InChIKey
FXOSSGVJGGNASE-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3,5-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

417
Patents

270.98904 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.99632 169.1
[M+Na]+ 293.97826 173.9
[M+NH4]+ 289.02286 171.6
[M+K]+ 309.95220 168.0
[M-H]- 269.98176 163.3
[M+Na-2H]- 291.96371 169.7
[M]+ 270.98849 168.1
[M]- 270.98959 168.1
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