CID 15680625

2-bromo-4-phenylbutanenitrile

Structural Information

Molecular Formula
C10H10BrN
SMILES
C1=CC=C(C=C1)CCC(C#N)Br
InChI
InChI=1S/C10H10BrN/c11-10(8-12)7-6-9-4-2-1-3-5-9/h1-5,10H,6-7H2
InChIKey
HSUPLFJIPJPDEH-UHFFFAOYSA-N
Compound name
2-bromo-4-phenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.99966 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.006936 140.2
[M+Na]+ 245.988878 152.4
[M-H]- 221.992384 144.4
[M+NH4]+ 241.033483 159.7
[M+K]+ 261.962818 140.6
[M+H-H2O]+ 205.996920 133.5
[M+HCOO]- 267.997861 159.8
[M+CH3COO]- 282.013511 198.2
[M+Na-2H]- 243.974326 147.1
[M]+ 222.99911142 151.7
[M]- 223.00020858 151.7
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

No patent data available for this compound.