CID 12994004

5-bromo-2-methylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

365
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 129.1
[M+Na]+ 217.95757 143.8
[M-H]- 193.96107 134.3
[M+NH4]+ 213.00217 150.2
[M+K]+ 233.93151 132.3
[M+H-H2O]+ 177.96561 123.1
[M+HCOO]- 239.96655 150.2
[M+CH3COO]- 253.98220 194.2
[M+Na-2H]- 215.94302 137.1
[M]+ 194.96780 141.3
[M]- 194.96890 141.3
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