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 147.4
[M+Na]+ 293.97826 157.9
[M-H]- 269.98176 145.2
[M+NH4]+ 289.02286 164.8
[M+K]+ 309.95220 152.9
[M+H-H2O]+ 253.98630 136.5
[M+HCOO]- 315.98724 159.8
[M+CH3COO]- 330.00289 198.7
[M+Na-2H]- 291.96371 149.6
[M]+ 270.98849 141.3
[M]- 270.98959 141.3
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