CID 12602799

Schembl17534680

Structural Information

Molecular Formula
C10H9Br
SMILES
C1=CC=C(C=C1)C#CCCBr
InChI
InChI=1S/C10H9Br/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,5,9H2
InChIKey
VEPIUUZDLXQFMV-UHFFFAOYSA-N
Compound name
4-bromobut-1-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

207.98875 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.99603 136.0
[M+Na]+ 230.97797 149.5
[M-H]- 206.98147 139.5
[M+NH4]+ 226.02257 156.3
[M+K]+ 246.95191 136.7
[M+H-H2O]+ 190.98601 130.6
[M+HCOO]- 252.98695 154.7
[M+CH3COO]- 267.00260 190.2
[M+Na-2H]- 228.96342 143.8
[M]+ 207.98820 147.4
[M]- 207.98930 147.4
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