CID 100584864

5-chloro-2-hydroxy-3-methylbenzonitrile

Structural Information

Molecular Formula
C8H6ClNO
SMILES
CC1=CC(=CC(=C1O)C#N)Cl
InChI
InChI=1S/C8H6ClNO/c1-5-2-7(9)3-6(4-10)8(5)11/h2-3,11H,1H3
InChIKey
SIQPPKKBRKKJRN-UHFFFAOYSA-N
Compound name
5-chloro-2-hydroxy-3-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.0138 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02108 131.6
[M+Na]+ 190.00302 144.6
[M-H]- 166.00652 134.8
[M+NH4]+ 185.04762 151.2
[M+K]+ 205.97696 139.8
[M+H-H2O]+ 150.01106 121.6
[M+HCOO]- 212.01200 147.8
[M+CH3COO]- 226.02765 188.9
[M+Na-2H]- 187.98847 137.1
[M]+ 167.01325 128.7
[M]- 167.01435 128.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.