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]+ 229.93668 137.1
[M+Na]+ 251.91862 153.3
[M-H]- 227.92212 141.0
[M+NH4]+ 246.96322 157.3
[M+K]+ 267.89256 138.8
[M+H-H2O]+ 211.92666 132.3
[M+HCOO]- 273.92760 152.5
[M+CH3COO]- 287.94325 195.6
[M+Na-2H]- 249.90407 142.7
[M]+ 228.92885 148.8
[M]- 228.92995 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.