CID 1220717

3-chloro-4-hydroxy-5-methoxybenzonitrile

Structural Information

Molecular Formula
C8H6ClNO2
SMILES
COC1=C(C(=CC(=C1)C#N)Cl)O
InChI
InChI=1S/C8H6ClNO2/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,11H,1H3
InChIKey
GQXBIXKRMCRSCG-UHFFFAOYSA-N
Compound name
3-chloro-4-hydroxy-5-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

183.00871 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.015986 133.7
[M+Na]+ 205.997928 146.6
[M-H]- 182.001434 136.8
[M+NH4]+ 201.042533 152.6
[M+K]+ 221.971868 142.3
[M+H-H2O]+ 166.005970 123.5
[M+HCOO]- 228.006911 150.0
[M+CH3COO]- 242.022561 190.8
[M+Na-2H]- 203.983376 139.2
[M]+ 183.00816142 132.0
[M]- 183.00925858 132.0
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