CID 6434908

Brn 1318402

Structural Information

Molecular Formula
C16H20O3
SMILES
CC(=CCCC(/C=C/C1=CC2=C(C=C1)OCO2)O)C
InChI
InChI=1S/C16H20O3/c1-12(2)4-3-5-14(17)8-6-13-7-9-15-16(10-13)19-11-18-15/h4,6-10,14,17H,3,5,11H2,1-2H3/b8-6+
InChIKey
PHOZDKYWXNTQIX-SOFGYWHQSA-N
Compound name
(1E)-1-(1,3-benzodioxol-5-yl)-7-methylocta-1,6-dien-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.14124 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.14852 164.5
[M+Na]+ 283.13046 169.9
[M-H]- 259.13396 168.1
[M+NH4]+ 278.17506 180.7
[M+K]+ 299.10440 168.1
[M+H-H2O]+ 243.13850 158.9
[M+HCOO]- 305.13944 181.5
[M+CH3COO]- 319.15509 193.8
[M+Na-2H]- 281.11591 166.6
[M]+ 260.14069 166.1
[M]- 260.14179 166.1
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

patents stripe