CID 2736689

4-chloro-2-(trifluoromethyl)phenyl isothiocyanate

Structural Information

Molecular Formula
C8H3ClF3NS
SMILES
C1=CC(=C(C=C1Cl)C(F)(F)F)N=C=S
InChI
InChI=1S/C8H3ClF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
InChIKey
OOJRRHXHHCEPTA-UHFFFAOYSA-N
Compound name
4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

236.96268 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.96996 140.0
[M+Na]+ 259.95190 151.2
[M-H]- 235.95540 141.9
[M+NH4]+ 254.99650 160.0
[M+K]+ 275.92584 145.4
[M+H-H2O]+ 219.95994 132.8
[M+HCOO]- 281.96088 153.1
[M+CH3COO]- 295.97653 191.1
[M+Na-2H]- 257.93735 143.3
[M]+ 236.96213 140.0
[M]- 236.96323 140.0
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