CID 53426630

Schembl11791140

Structural Information

Molecular Formula
C12H16O
SMILES
CC(=CC1CC2CC1C=C2)C(=O)C
InChI
InChI=1S/C12H16O/c1-8(9(2)13)5-12-7-10-3-4-11(12)6-10/h3-5,10-12H,6-7H2,1-2H3
InChIKey
MSRRPNTUWGQZMN-UHFFFAOYSA-N
Compound name
4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

176.12012 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.127396 144.7
[M+Na]+ 199.109338 151.3
[M-H]- 175.112844 147.5
[M+NH4]+ 194.153943 170.0
[M+K]+ 215.083278 148.8
[M+H-H2O]+ 159.117380 140.5
[M+HCOO]- 221.118321 165.0
[M+CH3COO]- 235.133971 182.6
[M+Na-2H]- 197.094786 145.2
[M]+ 176.11957142 143.9
[M]- 176.12066858 143.9
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