CID 5055283

2-bromo-4-isopropoxy-5-methoxybenzonitrile

Structural Information

Molecular Formula
C11H12BrNO2
SMILES
CC(C)OC1=C(C=C(C(=C1)Br)C#N)OC
InChI
InChI=1S/C11H12BrNO2/c1-7(2)15-11-5-9(12)8(6-13)4-10(11)14-3/h4-5,7H,1-3H3
InChIKey
NGZGOZFFYWJHEG-UHFFFAOYSA-N
Compound name
2-bromo-5-methoxy-4-propan-2-yloxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.00513 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.012406 146.2
[M+Na]+ 291.994348 159.9
[M-H]- 267.997854 151.2
[M+NH4]+ 287.038953 164.8
[M+K]+ 307.968288 149.3
[M+H-H2O]+ 252.002390 139.3
[M+HCOO]- 314.003331 165.9
[M+CH3COO]- 328.018981 206.8
[M+Na-2H]- 289.979796 151.0
[M]+ 269.00458142 161.3
[M]- 269.00567858 161.3
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

No patent data available for this compound.