CID 20296692

2-bromo-6-methylbenzonitrile

Structural Information

Molecular Formula
C8H6BrN
SMILES
CC1=C(C(=CC=C1)Br)C#N
InChI
InChI=1S/C8H6BrN/c1-6-3-2-4-8(9)7(6)5-10/h2-4H,1H3
InChIKey
AEQBTIZIDSFIGT-UHFFFAOYSA-N
Compound name
2-bromo-6-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

194.96835 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.97563 132.6
[M+Na]+ 217.95757 137.7
[M+NH4]+ 213.00217 135.8
[M+K]+ 233.93151 133.8
[M-H]- 193.96107 127.9
[M+Na-2H]- 215.94302 135.5
[M]+ 194.96780 130.4
[M]- 194.96890 130.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe