CID 16220080

Bornyl valerate

Structural Information

Molecular Formula
C15H26O2
SMILES
CCCCC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C
InChI
InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3/t11-,12+,15+/m0/s1
InChIKey
ILUAVCBOWYHFAI-YWPYICTPSA-N
Compound name
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

226
Patents

238.19328 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.200556 160.2
[M+Na]+ 261.182498 167.4
[M-H]- 237.186004 162.8
[M+NH4]+ 256.227103 187.3
[M+K]+ 277.156438 164.7
[M+H-H2O]+ 221.190540 157.2
[M+HCOO]- 283.191481 178.9
[M+CH3COO]- 297.207131 194.3
[M+Na-2H]- 259.167946 161.5
[M]+ 238.19273142 162.8
[M]- 238.19382858 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe