CID 21118360

54717-80-5

Structural Information

Molecular Formula
C14H22O3
SMILES
CC(=O)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)C
InChI
InChI=1S/C14H22O3/c1-9(15)7-12(16)17-11-8-10-5-6-14(11,4)13(10,2)3/h10-11H,5-8H2,1-4H3/t10-,11-,14+/m1/s1
InChIKey
RGHAHCRVPZUAPH-GYSYKLTISA-N
Compound name
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

238.15689 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.16417 157.4
[M+Na]+ 261.14611 164.9
[M-H]- 237.14961 160.3
[M+NH4]+ 256.19071 184.4
[M+K]+ 277.12005 163.0
[M+H-H2O]+ 221.15415 155.0
[M+HCOO]- 283.15509 175.9
[M+CH3COO]- 297.17074 193.4
[M+Na-2H]- 259.13156 158.5
[M]+ 238.15634 159.9
[M]- 238.15744 159.9
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

No patent data available for this compound.