CID 7021625

3-bromo-4-hydroxy-5-methoxybenzonitrile

Structural Information

Molecular Formula
C8H6BrNO2
SMILES
COC1=C(C(=CC(=C1)C#N)Br)O
InChI
InChI=1S/C8H6BrNO2/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,11H,1H3
InChIKey
FHXLXRNDUJYBEQ-UHFFFAOYSA-N
Compound name
3-bromo-4-hydroxy-5-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

226.95819 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.965466 134.5
[M+Na]+ 249.947408 149.2
[M-H]- 225.950914 138.7
[M+NH4]+ 244.992013 154.0
[M+K]+ 265.921348 138.1
[M+H-H2O]+ 209.955450 128.4
[M+HCOO]- 271.956391 154.6
[M+CH3COO]- 285.972041 196.4
[M+Na-2H]- 247.932856 141.4
[M]+ 226.95764142 147.7
[M]- 226.95873858 147.7
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