CID 23202712

1-bromo-4-(but-3-yn-1-yl)benzene

Structural Information

Molecular Formula
C10H9Br
SMILES
C#CCCC1=CC=C(C=C1)Br
InChI
InChI=1S/C10H9Br/c1-2-3-4-9-5-7-10(11)8-6-9/h1,5-8H,3-4H2
InChIKey
RBVRQKFWGAAQMR-UHFFFAOYSA-N
Compound name
1-bromo-4-but-3-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

207.98875 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.99603 134.7
[M+Na]+ 230.97797 148.7
[M-H]- 206.98147 138.5
[M+NH4]+ 226.02257 155.1
[M+K]+ 246.95191 136.1
[M+H-H2O]+ 190.98601 129.4
[M+HCOO]- 252.98695 153.4
[M+CH3COO]- 267.00260 192.2
[M+Na-2H]- 228.96342 142.0
[M]+ 207.98820 146.5
[M]- 207.98930 146.5
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