CID 15842

Benzylbromomalononitrile

Structural Information

Molecular Formula
C10H7BrN2
SMILES
C1=CC=C(C=C1)C(C(C#N)C#N)Br
InChI
InChI=1S/C10H7BrN2/c11-10(9(6-12)7-13)8-4-2-1-3-5-8/h1-5,9-10H
InChIKey
KNXSYQMLFMHKLE-UHFFFAOYSA-N
Compound name
2-[bromo(phenyl)methyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

233.97926 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.98654 152.3
[M+Na]+ 256.96848 163.9
[M-H]- 232.97198 155.3
[M+NH4]+ 252.01308 165.9
[M+K]+ 272.94242 153.6
[M+H-H2O]+ 216.97652 141.3
[M+HCOO]- 278.97746 165.9
[M+CH3COO]- 292.99311 218.5
[M+Na-2H]- 254.95393 155.2
[M]+ 233.97871 155.7
[M]- 233.97981 155.7
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