CID 175131

3-buten-2-one, 4-bicyclo[2.2.1]hept-2-yl-3-methyl-

Structural Information

Molecular Formula
C12H18O
SMILES
CC(=CC1CC2CCC1C2)C(=O)C
InChI
InChI=1S/C12H18O/c1-8(9(2)13)5-12-7-10-3-4-11(12)6-10/h5,10-12H,3-4,6-7H2,1-2H3
InChIKey
SVXXTRPQQQPJMI-UHFFFAOYSA-N
Compound name
4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.13577 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 146.6
[M+Na]+ 201.12499 152.2
[M-H]- 177.12849 149.0
[M+NH4]+ 196.16959 171.7
[M+K]+ 217.09893 149.9
[M+H-H2O]+ 161.13303 142.4
[M+HCOO]- 223.13397 165.4
[M+CH3COO]- 237.14962 183.0
[M+Na-2H]- 199.11044 146.2
[M]+ 178.13522 144.4
[M]- 178.13632 144.4
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.