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

52
Patents

183.00871 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.01599 133.7
[M+Na]+ 205.99793 146.6
[M-H]- 182.00143 136.8
[M+NH4]+ 201.04253 152.6
[M+K]+ 221.97187 142.3
[M+H-H2O]+ 166.00597 123.5
[M+HCOO]- 228.00691 150.0
[M+CH3COO]- 242.02256 190.8
[M+Na-2H]- 203.98338 139.2
[M]+ 183.00816 132.0
[M]- 183.00926 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