CID 2756745

2,4-bis(trifluoromethyl)phenylisothiocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

270.98904 Da
Monoisotopic Mass

5.1
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

No literature data available for this compound.

Patent stripe

patents stripe