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]+ 270.01241 146.2
[M+Na]+ 291.99435 159.9
[M-H]- 267.99785 151.2
[M+NH4]+ 287.03895 164.8
[M+K]+ 307.96829 149.3
[M+H-H2O]+ 252.00239 139.3
[M+HCOO]- 314.00333 165.9
[M+CH3COO]- 328.01898 206.8
[M+Na-2H]- 289.97980 151.0
[M]+ 269.00458 161.3
[M]- 269.00568 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.