CID 3833161

2,5-difluoro-4-methoxybenzonitrile

Structural Information

Molecular Formula
C8H5F2NO
SMILES
COC1=C(C=C(C(=C1)F)C#N)F
InChI
InChI=1S/C8H5F2NO/c1-12-8-3-6(9)5(4-11)2-7(8)10/h2-3H,1H3
InChIKey
WQQDILMHKBTFNR-UHFFFAOYSA-N
Compound name
2,5-difluoro-4-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

169.03392 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.04120 125.8
[M+Na]+ 192.02314 138.1
[M-H]- 168.02664 127.5
[M+NH4]+ 187.06774 144.8
[M+K]+ 207.99708 135.4
[M+H-H2O]+ 152.03118 112.8
[M+HCOO]- 214.03212 145.5
[M+CH3COO]- 228.04777 192.8
[M+Na-2H]- 190.00859 131.3
[M]+ 169.03337 120.6
[M]- 169.03447 120.6
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