CID 14556305

1689-86-7

Structural Information

Molecular Formula
C7H3BrClNO
SMILES
C1=C(C=C(C(=C1Cl)O)Br)C#N
InChI
InChI=1S/C7H3BrClNO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
InChIKey
HUMVTCUIXLNMDF-UHFFFAOYSA-N
Compound name
3-bromo-5-chloro-4-hydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

230.90865 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.91593 133.7
[M+Na]+ 253.89787 150.1
[M-H]- 229.90137 138.1
[M+NH4]+ 248.94247 154.0
[M+K]+ 269.87181 136.6
[M+H-H2O]+ 213.90591 128.8
[M+HCOO]- 275.90685 150.1
[M+CH3COO]- 289.92250 195.3
[M+Na-2H]- 251.88332 140.7
[M]+ 230.90810 147.1
[M]- 230.90920 147.1
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