CID 11218504

42432-30-4

Structural Information

Molecular Formula
C9H8BrCl
SMILES
C1=CC(=CC=C1/C=C/CBr)Cl
InChI
InChI=1S/C9H8BrCl/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6H,7H2/b2-1+
InChIKey
HHGLXVQTNJCLME-OWOJBTEDSA-N
Compound name
1-[(E)-3-bromoprop-1-enyl]-4-chlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

229.94978 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.95706 138.4
[M+Na]+ 252.93900 151.5
[M-H]- 228.94250 144.8
[M+NH4]+ 247.98360 161.3
[M+K]+ 268.91294 138.0
[M+H-H2O]+ 212.94704 140.0
[M+HCOO]- 274.94798 156.4
[M+CH3COO]- 288.96363 185.3
[M+Na-2H]- 250.92445 146.7
[M]+ 229.94923 158.4
[M]- 229.95033 158.4
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