CID 2757101

3-(4-bromophenyl)-3-chloroprop-2-enenitrile

Structural Information

Molecular Formula
C9H5BrClN
SMILES
C1=CC(=CC=C1C(=CC#N)Cl)Br
InChI
InChI=1S/C9H5BrClN/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-5H
InChIKey
LDXSSEKZKTYYOQ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-3-chloroprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

240.9294 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.936676 140.7
[M+Na]+ 263.918618 155.6
[M-H]- 239.922124 145.5
[M+NH4]+ 258.963223 160.8
[M+K]+ 279.892558 141.5
[M+H-H2O]+ 223.926660 135.2
[M+HCOO]- 285.927601 157.0
[M+CH3COO]- 299.943251 198.4
[M+Na-2H]- 261.904066 147.2
[M]+ 240.92885142 153.4
[M]- 240.92994858 153.4
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