CID 69098770

2-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanenitrile

Structural Information

Molecular Formula
C11H9ClF3N
SMILES
CC(C)(C#N)C1=C(C=C(C=C1)Cl)C(F)(F)F
InChI
InChI=1S/C11H9ClF3N/c1-10(2,6-16)8-4-3-7(12)5-9(8)11(13,14)15/h3-5H,1-2H3
InChIKey
SQETXKNXKVGRMW-UHFFFAOYSA-N
Compound name
2-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

247.03757 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.04485 149.3
[M+Na]+ 270.02679 161.2
[M-H]- 246.03029 149.5
[M+NH4]+ 265.07139 166.2
[M+K]+ 286.00073 155.9
[M+H-H2O]+ 230.03483 136.4
[M+HCOO]- 292.03577 160.0
[M+CH3COO]- 306.05142 204.1
[M+Na-2H]- 268.01224 153.7
[M]+ 247.03702 143.0
[M]- 247.03812 143.0
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