CID 165665117

3-bromo-2-chloro-4-ethynylaniline

Structural Information

Molecular Formula
C8H5BrClN
SMILES
C#CC1=C(C(=C(C=C1)N)Cl)Br
InChI
InChI=1S/C8H5BrClN/c1-2-5-3-4-6(11)8(10)7(5)9/h1,3-4H,11H2
InChIKey
LWJRVZQWHGMONC-UHFFFAOYSA-N
Compound name
3-bromo-2-chloro-4-ethynylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.9294 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.936676 137.1
[M+Na]+ 251.918618 153.3
[M-H]- 227.922124 141.0
[M+NH4]+ 246.963223 157.3
[M+K]+ 267.892558 138.8
[M+H-H2O]+ 211.926660 132.3
[M+HCOO]- 273.927601 152.5
[M+CH3COO]- 287.943251 195.6
[M+Na-2H]- 249.904066 142.7
[M]+ 228.92885142 148.8
[M]- 228.92994858 148.8
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

No patent data available for this compound.