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]+ 225.98621 134.6
[M+Na]+ 247.96815 149.6
[M-H]- 223.97165 140.0
[M+NH4]+ 243.01275 154.9
[M+K]+ 263.94209 138.5
[M+H-H2O]+ 207.97619 128.4
[M+HCOO]- 269.97713 155.6
[M+CH3COO]- 283.99278 199.4
[M+Na-2H]- 245.95360 141.6
[M]+ 224.97838 148.6
[M]- 224.97948 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.