CID 88888

4-bromo-3-chloroaniline

Structural Information

Molecular Formula
C6H5BrClN
SMILES
C1=CC(=C(C=C1N)Cl)Br
InChI
InChI=1S/C6H5BrClN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
InChIKey
QLYHPNUFNZJXOQ-UHFFFAOYSA-N
Compound name
4-bromo-3-chloroaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

907
Patents

204.9294 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.936676 130.8
[M+Na]+ 227.918618 144.5
[M-H]- 203.922124 137.2
[M+NH4]+ 222.963223 154.1
[M+K]+ 243.892558 131.5
[M+H-H2O]+ 187.926660 132.1
[M+HCOO]- 249.927601 149.6
[M+CH3COO]- 263.943251 183.0
[M+Na-2H]- 225.904066 138.9
[M]+ 204.92885142 149.0
[M]- 204.92994858 149.0
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