CID 5354882

Neryl formate

Structural Information

Molecular Formula
C11H18O2
SMILES
CC(=CCC/C(=C\COC=O)/C)C
InChI
InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7-
InChIKey
FQMZVFJYMPNUCT-XFFZJAGNSA-N
Compound name
[(2Z)-3,7-dimethylocta-2,6-dienyl] formate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

21
References

5177
Patents

182.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.137956 144.0
[M+Na]+ 205.119898 149.8
[M-H]- 181.123404 143.8
[M+NH4]+ 200.164503 164.1
[M+K]+ 221.093838 148.4
[M+H-H2O]+ 165.127940 139.1
[M+HCOO]- 227.128881 165.4
[M+CH3COO]- 241.144531 183.8
[M+Na-2H]- 203.105346 146.1
[M]+ 182.13013142 146.6
[M]- 182.13122858 146.6
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