CID 5363426

Nerolidyl acetate

Structural Information

Molecular Formula
C17H28O2
SMILES
CC(=CCC/C(=C/CCC(C)(C=C)OC(=O)C)/C)C
InChI
InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+
InChIKey
PRNJXUQTUSFYLV-NTCAYCPXSA-N
Compound name
[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

341
Patents

264.20892 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.21620 169.5
[M+Na]+ 287.19814 176.9
[M+NH4]+ 282.24274 174.3
[M+K]+ 303.17208 171.7
[M-H]- 263.20164 166.4
[M+Na-2H]- 285.18359 169.3
[M]+ 264.20837 169.3
[M]- 264.20947 169.3
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