CID 14951860

1-bromohept-6-en-2-one

Structural Information

Molecular Formula
C7H11BrO
SMILES
C=CCCCC(=O)CBr
InChI
InChI=1S/C7H11BrO/c1-2-3-4-5-7(9)6-8/h2H,1,3-6H2
InChIKey
TVVCHWOMQXRJTR-UHFFFAOYSA-N
Compound name
1-bromohept-6-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

189.99933 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.006606 134.3
[M+Na]+ 212.988548 145.0
[M-H]- 188.992054 137.3
[M+NH4]+ 208.033153 157.4
[M+K]+ 228.962488 134.4
[M+H-H2O]+ 172.996590 135.1
[M+HCOO]- 234.997531 154.9
[M+CH3COO]- 249.013181 181.9
[M+Na-2H]- 210.973996 140.8
[M]+ 189.99878142 153.7
[M]- 189.99987858 153.7
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

patents stripe