CID 2757087

1-bromo-2-octyne

Structural Information

Molecular Formula
C8H13Br
SMILES
CCCCCC#CCBr
InChI
InChI=1S/C8H13Br/c1-2-3-4-5-6-7-8-9/h2-5,8H2,1H3
InChIKey
QKPBYOBXEXNWOA-UHFFFAOYSA-N
Compound name
1-bromooct-2-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

247
Patents

188.02007 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.02735 129.5
[M+Na]+ 211.00929 142.4
[M-H]- 187.01279 130.8
[M+NH4]+ 206.05389 150.8
[M+K]+ 226.98323 131.2
[M+H-H2O]+ 171.01733 124.6
[M+HCOO]- 233.01827 147.6
[M+CH3COO]- 247.03392 189.3
[M+Na-2H]- 208.99474 136.6
[M]+ 188.01952 142.4
[M]- 188.02062 142.4
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