CID 71952986

6-bromo-3-methoxy-2-methylbenzonitrile

Structural Information

Molecular Formula
C9H8BrNO
SMILES
CC1=C(C=CC(=C1C#N)Br)OC
InChI
InChI=1S/C9H8BrNO/c1-6-7(5-11)8(10)3-4-9(6)12-2/h3-4H,1-2H3
InChIKey
RALOTEFFPYWJCT-UHFFFAOYSA-N
Compound name
6-bromo-3-methoxy-2-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.97893 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.986206 134.6
[M+Na]+ 247.968148 149.6
[M-H]- 223.971654 140.0
[M+NH4]+ 243.012753 154.9
[M+K]+ 263.942088 138.5
[M+H-H2O]+ 207.976190 128.4
[M+HCOO]- 269.977131 155.6
[M+CH3COO]- 283.992781 199.4
[M+Na-2H]- 245.953596 141.6
[M]+ 224.97838142 148.6
[M]- 224.97947858 148.6
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.