CID 11665486

(1e)-1-bromo-2-methylpent-1-en-3-one

Structural Information

Molecular Formula
C6H9BrO
SMILES
CCC(=O)/C(=C/Br)/C
InChI
InChI=1S/C6H9BrO/c1-3-6(8)5(2)4-7/h4H,3H2,1-2H3/b5-4+
InChIKey
YTCRFGTWHFJPLF-SNAWJCMRSA-N
Compound name
(E)-1-bromo-2-methylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

175.98367 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.99095 130.3
[M+Na]+ 198.97289 141.2
[M-H]- 174.97639 133.5
[M+NH4]+ 194.01749 154.0
[M+K]+ 214.94683 131.3
[M+H-H2O]+ 158.98093 131.3
[M+HCOO]- 220.98187 150.3
[M+CH3COO]- 234.99752 179.2
[M+Na-2H]- 196.95834 136.1
[M]+ 175.98312 148.6
[M]- 175.98422 148.6
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