CID 2778934

2-methyl-3-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C9H6F3N
SMILES
CC1=C(C=CC=C1C(F)(F)F)C#N
InChI
InChI=1S/C9H6F3N/c1-6-7(5-13)3-2-4-8(6)9(10,11)12/h2-4H,1H3
InChIKey
HXGUSYYIWFJFGY-UHFFFAOYSA-N
Compound name
2-methyl-3-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

185.04523 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.052506 132.8
[M+Na]+ 208.034448 144.3
[M-H]- 184.037954 133.1
[M+NH4]+ 203.079053 151.0
[M+K]+ 224.008388 140.9
[M+H-H2O]+ 168.042490 119.2
[M+HCOO]- 230.043431 149.5
[M+CH3COO]- 244.059081 194.9
[M+Na-2H]- 206.019896 138.2
[M]+ 185.04468142 124.5
[M]- 185.04577858 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