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]+ 203.006606 132.3
[M+Na]+ 224.988548 144.8
[M-H]- 200.992054 133.4
[M+NH4]+ 220.033153 152.6
[M+K]+ 240.962488 133.8
[M+H-H2O]+ 184.996590 127.0
[M+HCOO]- 246.997531 149.7
[M+CH3COO]- 261.013181 191.9
[M+Na-2H]- 222.973996 138.0
[M]+ 201.99878142 145.2
[M]- 201.99987858 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.