CID 155943648

2-bromo-4-ethynylaniline

Structural Information

Molecular Formula
C8H6BrN
SMILES
C#CC1=CC(=C(C=C1)N)Br
InChI
InChI=1S/C8H6BrN/c1-2-6-3-4-8(10)7(9)5-6/h1,3-5H,10H2
InChIKey
ZCPDFDAOJIJTIC-UHFFFAOYSA-N
Compound name
2-bromo-4-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]+ 195.97563 132.3
[M+Na]+ 217.95757 146.6
[M-H]- 193.96107 135.9
[M+NH4]+ 213.00217 152.5
[M+K]+ 233.93151 134.0
[M+H-H2O]+ 177.96561 126.5
[M+HCOO]- 239.96655 151.5
[M+CH3COO]- 253.98220 191.4
[M+Na-2H]- 215.94302 138.8
[M]+ 194.96780 142.0
[M]- 194.96890 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.