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

421
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 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

literature stripe

Patent stripe

patents stripe