CID 11615540

143782-23-4

Structural Information

Molecular Formula
C9H3F3N2S
SMILES
C1=CC(=C(C=C1N=C=S)C(F)(F)F)C#N
InChI
InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H
InChIKey
TYXKOMAQTWRDCR-UHFFFAOYSA-N
Compound name
4-isothiocyanato-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

733
Patents

227.9969 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.00418 146.2
[M+Na]+ 250.98612 157.7
[M-H]- 226.98962 148.0
[M+NH4]+ 246.03072 163.5
[M+K]+ 266.96006 153.8
[M+H-H2O]+ 210.99416 131.6
[M+HCOO]- 272.99510 160.3
[M+CH3COO]- 287.01075 202.7
[M+Na-2H]- 248.97157 148.8
[M]+ 227.99635 139.5
[M]- 227.99745 139.5
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