CID 20111654

1017777-80-8

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]+ 200.027296 134.4
[M+Na]+ 222.009238 147.4
[M-H]- 198.012744 137.2
[M+NH4]+ 217.053843 153.3
[M+K]+ 237.983178 142.7
[M+H-H2O]+ 182.017280 123.0
[M+HCOO]- 244.018221 150.7
[M+CH3COO]- 258.033871 196.4
[M+Na-2H]- 219.994686 139.6
[M]+ 199.01947142 132.5
[M]- 199.02056858 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.