CID 2735610

3-(3-bromophenyl)propanenitrile

Structural Information

Molecular Formula
C9H8BrN
SMILES
C1=CC(=CC(=C1)Br)CCC#N
InChI
InChI=1S/C9H8BrN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,2,4H2
InChIKey
DCQWMXLVAOMQAN-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

208.98401 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.99129 133.8
[M+Na]+ 231.97323 147.5
[M-H]- 207.97673 138.5
[M+NH4]+ 227.01783 154.2
[M+K]+ 247.94717 135.6
[M+H-H2O]+ 191.98127 127.5
[M+HCOO]- 253.98221 154.6
[M+CH3COO]- 267.99786 195.9
[M+Na-2H]- 229.95868 141.9
[M]+ 208.98346 146.0
[M]- 208.98456 146.0
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