CID 17750749

6-chloro-2-fluoro-3-methylbenzonitrile

Structural Information

Molecular Formula
C8H5ClFN
SMILES
CC1=C(C(=C(C=C1)Cl)C#N)F
InChI
InChI=1S/C8H5ClFN/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3H,1H3
InChIKey
ZZIYYBYHLBGXCD-UHFFFAOYSA-N
Compound name
6-chloro-2-fluoro-3-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

169.00946 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.016736 128.1
[M+Na]+ 191.998678 141.4
[M-H]- 168.002184 131.0
[M+NH4]+ 187.043283 148.1
[M+K]+ 207.972618 136.5
[M+H-H2O]+ 152.006720 117.0
[M+HCOO]- 214.007661 144.4
[M+CH3COO]- 228.023311 191.9
[M+Na-2H]- 189.984126 133.7
[M]+ 169.00891142 124.5
[M]- 169.01000858 124.5
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

patents stripe