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]+ 168.021076 131.6
[M+Na]+ 190.003018 144.6
[M-H]- 166.006524 134.8
[M+NH4]+ 185.047623 151.2
[M+K]+ 205.976958 139.8
[M+H-H2O]+ 150.011060 121.6
[M+HCOO]- 212.012001 147.8
[M+CH3COO]- 226.027651 188.9
[M+Na-2H]- 187.988466 137.1
[M]+ 167.01325142 128.7
[M]- 167.01434858 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.