CID 26986307

3-methoxy-5-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C9H6F3NO
SMILES
COC1=CC(=CC(=C1)C(F)(F)F)C#N
InChI
InChI=1S/C9H6F3NO/c1-14-8-3-6(5-13)2-7(4-8)9(10,11)12/h2-4H,1H3
InChIKey
DSMSXBUFGYTQPM-UHFFFAOYSA-N
Compound name
3-methoxy-5-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

201.04015 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.04743 146.0
[M+Na]+ 224.02937 156.3
[M+NH4]+ 219.07397 148.8
[M+K]+ 240.00331 147.3
[M-H]- 200.03287 136.3
[M+Na-2H]- 222.01482 148.1
[M]+ 201.03960 143.9
[M]- 201.04070 143.9
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