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

226
Patents

210.96329 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.970566 131.3
[M+Na]+ 233.952508 145.9
[M-H]- 209.956014 136.4
[M+NH4]+ 228.997113 151.8
[M+K]+ 249.926448 134.9
[M+H-H2O]+ 193.960550 125.1
[M+HCOO]- 255.961491 152.6
[M+CH3COO]- 269.977141 195.9
[M+Na-2H]- 231.937956 139.3
[M]+ 210.96274142 144.7
[M]- 210.96383858 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