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

9
Patents

189.99933 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.00661 134.3
[M+Na]+ 212.98855 145.0
[M-H]- 188.99205 137.3
[M+NH4]+ 208.03315 157.4
[M+K]+ 228.96249 134.4
[M+H-H2O]+ 172.99659 135.1
[M+HCOO]- 234.99753 154.9
[M+CH3COO]- 249.01318 181.9
[M+Na-2H]- 210.97400 140.8
[M]+ 189.99878 153.7
[M]- 189.99988 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