CID 94077

Exo-bornyl butyrate

Structural Information

Molecular Formula
C14H24O2
SMILES
CCCC(=O)OC1CC2(CC[C@@H]1C2(C)C)C
InChI
InChI=1S/C14H24O2/c1-5-6-12(15)16-11-9-14(4)8-7-10(11)13(14,2)3/h10-11H,5-9H2,1-4H3/t10-,11?,14?/m0/s1
InChIKey
ALPQPFVDVBJLHC-IFQILLTASA-N
Compound name
[(1R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.17763 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.18491 155.6
[M+Na]+ 247.16685 163.2
[M-H]- 223.17035 158.4
[M+NH4]+ 242.21145 183.3
[M+K]+ 263.14079 160.8
[M+H-H2O]+ 207.17489 152.8
[M+HCOO]- 269.17583 174.7
[M+CH3COO]- 283.19148 191.4
[M+Na-2H]- 245.15230 157.5
[M]+ 224.17708 157.9
[M]- 224.17818 157.9
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.