CID 46180063

1-bromooct-7-yn-2-one

Structural Information

Molecular Formula
C8H11BrO
SMILES
C#CCCCCC(=O)CBr
InChI
InChI=1S/C8H11BrO/c1-2-3-4-5-6-8(10)7-9/h1H,3-7H2
InChIKey
BKRMITHAUPYGQH-UHFFFAOYSA-N
Compound name
1-bromooct-7-yn-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.99933 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.00661 132.3
[M+Na]+ 224.98855 144.8
[M-H]- 200.99205 133.4
[M+NH4]+ 220.03315 152.6
[M+K]+ 240.96249 133.8
[M+H-H2O]+ 184.99659 127.0
[M+HCOO]- 246.99753 149.7
[M+CH3COO]- 261.01318 191.9
[M+Na-2H]- 222.97400 138.0
[M]+ 201.99878 145.2
[M]- 201.99988 145.2
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.