CID 74685

3,5-dichloro-4-hydroxybenzonitrile

Structural Information

Molecular Formula
C7H3Cl2NO
SMILES
C1=C(C=C(C(=C1Cl)O)Cl)C#N
InChI
InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
InChIKey
YRSSHOVRSMQULE-UHFFFAOYSA-N
Compound name
3,5-dichloro-4-hydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

5751
Patents

186.95917 Da
Monoisotopic Mass

2.8
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