CID 2800979

5-chloro-2-methoxybenzonitrile

Structural Information

Molecular Formula
C8H6ClNO
SMILES
COC1=C(C=C(C=C1)Cl)C#N
InChI
InChI=1S/C8H6ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
InChIKey
LREABOKKLIVXNA-UHFFFAOYSA-N
Compound name
5-chloro-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

167.0138 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02108 128.9
[M+Na]+ 190.00302 143.0
[M+NH4]+ 185.04762 135.0
[M+K]+ 205.97696 133.0
[M-H]- 166.00652 124.4
[M+Na-2H]- 187.98847 134.4
[M]+ 167.01325 129.2
[M]- 167.01435 129.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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