CID 18748

2,6-dichloro-3-hydroxybenzonitrile

Structural Information

Molecular Formula
C7H3Cl2NO
SMILES
C1=CC(=C(C(=C1O)Cl)C#N)Cl
InChI
InChI=1S/C7H3Cl2NO/c8-5-1-2-6(11)7(9)4(5)3-10/h1-2,11H
InChIKey
JAIIUXZFGCEYAH-UHFFFAOYSA-N
Compound name
2,6-dichloro-3-hydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

186.95917 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.966446 133.4
[M+Na]+ 209.948388 147.2
[M-H]- 185.951894 136.0
[M+NH4]+ 204.992993 152.5
[M+K]+ 225.922328 141.0
[M+H-H2O]+ 169.956430 124.4
[M+HCOO]- 231.957371 145.3
[M+CH3COO]- 245.973021 190.5
[M+Na-2H]- 207.933836 138.6
[M]+ 186.95862142 131.1
[M]- 186.95971858 131.1
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

patents stripe