CID 12468680

3-bromo-2-hydroxybenzonitrile

Structural Information

Molecular Formula
C7H4BrNO
SMILES
C1=CC(=C(C(=C1)Br)O)C#N
InChI
InChI=1S/C7H4BrNO/c8-6-3-1-2-5(4-9)7(6)10/h1-3,10H
InChIKey
BUWXNBPLRLEXOZ-UHFFFAOYSA-N
Compound name
3-bromo-2-hydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

196.94763 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.954906 129.1
[M+Na]+ 219.936848 143.7
[M-H]- 195.940354 133.2
[M+NH4]+ 214.981453 149.5
[M+K]+ 235.910788 132.1
[M+H-H2O]+ 179.944890 123.3
[M+HCOO]- 241.945831 149.4
[M+CH3COO]- 255.961481 191.1
[M+Na-2H]- 217.922296 137.0
[M]+ 196.94708142 140.6
[M]- 196.94817858 140.6
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