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

5
Annotation Hits: 1
References: 417
Patents: 264.20892 Da
Monoisotopic Mass: 5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	265.21620	168.3
[M+Na]+	287.19814	172.3
[M-H]-	263.20164	167.5
[M+NH4]+	282.24274	185.3
[M+K]+	303.17208	169.6
[M+H-H2O]+	247.20618	163.3
[M+HCOO]-	309.20712	185.5
[M+CH3COO]-	323.22277	201.4
[M+Na-2H]-	285.18359	167.0
[M]+	264.20837	171.4
[M]-	264.20947	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe