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]+ 224.00694 140.2
[M+Na]+ 245.98888 152.4
[M-H]- 221.99238 144.4
[M+NH4]+ 241.03348 159.7
[M+K]+ 261.96282 140.6
[M+H-H2O]+ 205.99692 133.5
[M+HCOO]- 267.99786 159.8
[M+CH3COO]- 282.01351 198.2
[M+Na-2H]- 243.97433 147.1
[M]+ 222.99911 151.7
[M]- 223.00021 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.