CID 3085628

1-(3,3-dimethylbicyclo(2.2.1)hept-5-en-2-yl)-1-butanone

Structural Information

Molecular Formula
C13H20O
SMILES
CCCC(=O)[C@H]1[C@H]2C[C@@H](C1(C)C)C=C2
InChI
InChI=1S/C13H20O/c1-4-5-11(14)12-9-6-7-10(8-9)13(12,2)3/h6-7,9-10,12H,4-5,8H2,1-3H3/t9-,10+,12-/m1/s1
InChIKey
DLCXYAGENYPQFT-JFGNBEQYSA-N
Compound name
1-[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

192.15141 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.15869 147.7
[M+Na]+ 215.14063 155.8
[M-H]- 191.14413 150.9
[M+NH4]+ 210.18523 174.9
[M+K]+ 231.11457 153.1
[M+H-H2O]+ 175.14867 144.3
[M+HCOO]- 237.14961 168.5
[M+CH3COO]- 251.16526 187.0
[M+Na-2H]- 213.12608 149.6
[M]+ 192.15086 149.4
[M]- 192.15196 149.4
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.