CID 2775597

4-methyl-2-(trifluoromethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

398
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

No literature data available for this compound.

Patent stripe

patents stripe