CID 165948676

3-bromo-5-ethynylaniline

Structural Information

Molecular Formula
C8H6BrN
SMILES
C#CC1=CC(=CC(=C1)Br)N
InChI
InChI=1S/C8H6BrN/c1-2-6-3-7(9)5-8(10)4-6/h1,3-5H,10H2
InChIKey
CNZBYCHLLPUNST-UHFFFAOYSA-N
Compound name
3-bromo-5-ethynylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.96835 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.975626 132.3
[M+Na]+ 217.957568 146.6
[M-H]- 193.961074 135.9
[M+NH4]+ 213.002173 152.5
[M+K]+ 233.931508 134.0
[M+H-H2O]+ 177.965610 126.5
[M+HCOO]- 239.966551 151.5
[M+CH3COO]- 253.982201 191.4
[M+Na-2H]- 215.943016 138.8
[M]+ 194.96780142 142.0
[M]- 194.96889858 142.0
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.