CID 14096370

3-methoxy-2,4,5-trifluorobenzonitrile

Structural Information

Molecular Formula
C8H4F3NO
SMILES
COC1=C(C(=CC(=C1F)F)C#N)F
InChI
InChI=1S/C8H4F3NO/c1-13-8-6(10)4(3-12)2-5(9)7(8)11/h2H,1H3
InChIKey
JFKKSZAQWUIHBF-UHFFFAOYSA-N
Compound name
2,4,5-trifluoro-3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

187.0245 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.031776 126.1
[M+Na]+ 210.013718 139.1
[M-H]- 186.017224 126.9
[M+NH4]+ 205.058323 144.6
[M+K]+ 225.987658 136.3
[M+H-H2O]+ 170.021760 112.5
[M+HCOO]- 232.022701 144.9
[M+CH3COO]- 246.038351 196.3
[M+Na-2H]- 207.999166 130.6
[M]+ 187.02395142 120.2
[M]- 187.02504858 120.2
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