CID 20111654

6-chloro-2-fluoro-3-methoxyphenylacetonitrile

Structural Information

Molecular Formula
C9H7ClFNO
SMILES
COC1=C(C(=C(C=C1)Cl)CC#N)F
InChI
InChI=1S/C9H7ClFNO/c1-13-8-3-2-7(10)6(4-5-12)9(8)11/h2-3H,4H2,1H3
InChIKey
TYDGWFRPTDBAAZ-UHFFFAOYSA-N
Compound name
2-(6-chloro-2-fluoro-3-methoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.02002 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.02730 134.4
[M+Na]+ 222.00924 147.4
[M-H]- 198.01274 137.2
[M+NH4]+ 217.05384 153.3
[M+K]+ 237.98318 142.7
[M+H-H2O]+ 182.01728 123.0
[M+HCOO]- 244.01822 150.7
[M+CH3COO]- 258.03387 196.4
[M+Na-2H]- 219.99469 139.6
[M]+ 199.01947 132.5
[M]- 199.02057 132.5
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

No patent data available for this compound.