CID 83703372

2-bromo-3-methoxybenzonitrile

Structural Information

Molecular Formula
C8H6BrNO
SMILES
COC1=CC=CC(=C1Br)C#N
InChI
InChI=1S/C8H6BrNO/c1-11-7-4-2-3-6(5-10)8(7)9/h2-4H,1H3
InChIKey
FQKUIMZTAJYITH-UHFFFAOYSA-N
Compound name
2-bromo-3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

210.96329 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.97057 131.3
[M+Na]+ 233.95251 145.9
[M-H]- 209.95601 136.4
[M+NH4]+ 228.99711 151.8
[M+K]+ 249.92645 134.9
[M+H-H2O]+ 193.96055 125.1
[M+HCOO]- 255.96149 152.6
[M+CH3COO]- 269.97714 195.9
[M+Na-2H]- 231.93796 139.3
[M]+ 210.96274 144.7
[M]- 210.96384 144.7
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