CID 93947

Caryophyllene formate

Structural Information

Molecular Formula
C16H26O2
SMILES
CC1(CC2C1CCC3(CCCC2(C3)OC=O)C)C
InChI
InChI=1S/C16H26O2/c1-14(2)9-13-12(14)5-8-15(3)6-4-7-16(13,10-15)18-11-17/h11-13H,4-10H2,1-3H3
InChIKey
BGEIOYHSLPDHJC-UHFFFAOYSA-N
Compound name
(4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl) formate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

250.19328 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.20056 162.1
[M+Na]+ 273.18250 166.9
[M-H]- 249.18600 166.7
[M+NH4]+ 268.22710 180.2
[M+K]+ 289.15644 166.7
[M+H-H2O]+ 233.19054 155.6
[M+HCOO]- 295.19148 174.9
[M+CH3COO]- 309.20713 201.0
[M+Na-2H]- 271.16795 167.6
[M]+ 250.19273 166.7
[M]- 250.19383 166.7
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