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

253
Patents

194.96835 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.975626 129.1
[M+Na]+ 217.957568 143.8
[M-H]- 193.961074 134.3
[M+NH4]+ 213.002173 150.2
[M+K]+ 233.931508 132.3
[M+H-H2O]+ 177.965610 123.1
[M+HCOO]- 239.966551 150.2
[M+CH3COO]- 253.982201 194.2
[M+Na-2H]- 215.943016 137.1
[M]+ 194.96780142 141.3
[M]- 194.96889858 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