CID 5833947

2-propenenitrile, 3-(4-bromophenyl)-

Structural Information

Molecular Formula
C9H6BrN
SMILES
C1=CC(=CC=C1/C=C/C#N)Br
InChI
InChI=1S/C9H6BrN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H/b2-1+
InChIKey
LSLREZDNFXMUJH-OWOJBTEDSA-N
Compound name
(E)-3-(4-bromophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

40
Patents

206.96835 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.97563 133.7
[M+Na]+ 229.95757 147.7
[M-H]- 205.96107 138.5
[M+NH4]+ 225.00217 154.2
[M+K]+ 245.93151 135.4
[M+H-H2O]+ 189.96561 127.5
[M+HCOO]- 251.96655 154.7
[M+CH3COO]- 265.98220 194.5
[M+Na-2H]- 227.94302 141.8
[M]+ 206.96780 145.3
[M]- 206.96890 145.3
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