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

42
Patents

187.0245 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03178 126.1
[M+Na]+ 210.01372 139.1
[M-H]- 186.01722 126.9
[M+NH4]+ 205.05832 144.6
[M+K]+ 225.98766 136.3
[M+H-H2O]+ 170.02176 112.5
[M+HCOO]- 232.02270 144.9
[M+CH3COO]- 246.03835 196.3
[M+Na-2H]- 207.99917 130.6
[M]+ 187.02395 120.2
[M]- 187.02505 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