CID 15469115

2-bromo-3-methylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

267
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

No literature data available for this compound.

Patent stripe

patents stripe