CID 2775595

3-methyl-5-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C9H6F3N
SMILES
CC1=CC(=CC(=C1)C(F)(F)F)C#N
InChI
InChI=1S/C9H6F3N/c1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-4H,1H3
InChIKey
CSJHJNBBWUGJFY-UHFFFAOYSA-N
Compound name
3-methyl-5-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

185.04523 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05251 132.8
[M+Na]+ 208.03445 144.3
[M-H]- 184.03795 133.1
[M+NH4]+ 203.07905 151.0
[M+K]+ 224.00839 140.9
[M+H-H2O]+ 168.04249 119.2
[M+HCOO]- 230.04343 149.5
[M+CH3COO]- 244.05908 194.9
[M+Na-2H]- 206.01990 138.2
[M]+ 185.04468 124.5
[M]- 185.04578 124.5
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