CID 11106121

8-bromooct-1-yne

Structural Information

Molecular Formula
C8H13Br
SMILES
C#CCCCCCCBr
InChI
InChI=1S/C8H13Br/c1-2-3-4-5-6-7-8-9/h1H,3-8H2
InChIKey
XUGGUUBNZPZPHM-UHFFFAOYSA-N
Compound name
8-bromooct-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

188.02007 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.02735 129.0
[M+Na]+ 211.00929 141.7
[M-H]- 187.01279 130.2
[M+NH4]+ 206.05389 150.1
[M+K]+ 226.98323 130.5
[M+H-H2O]+ 171.01733 124.0
[M+HCOO]- 233.01827 147.0
[M+CH3COO]- 247.03392 190.5
[M+Na-2H]- 208.99474 136.1
[M]+ 188.01952 142.0
[M]- 188.02062 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

literature stripe

Patent stripe

patents stripe