CID 4418560

5-bromo-2-methoxybenzonitrile

Structural Information

Molecular Formula
C8H6BrNO
SMILES
COC1=C(C=C(C=C1)Br)C#N
InChI
InChI=1S/C8H6BrNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
InChIKey
LOASAXVECBZCRJ-UHFFFAOYSA-N
Compound name
5-bromo-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
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

No literature data available for this compound.

Patent stripe

patents stripe