CID 6446420

58344-86-8

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(C)C(/C=C/C1=CC2=C(C=C1)OCO2)O
InChI
InChI=1S/C13H16O3/c1-9(2)11(14)5-3-10-4-6-12-13(7-10)16-8-15-12/h3-7,9,11,14H,8H2,1-2H3/b5-3+
InChIKey
NBMJKGAVROOBRU-HWKANZROSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 151.0
[M+Na]+ 243.09916 157.4
[M-H]- 219.10266 155.1
[M+NH4]+ 238.14376 168.9
[M+K]+ 259.07310 156.9
[M+H-H2O]+ 203.10720 145.9
[M+HCOO]- 265.10814 168.9
[M+CH3COO]- 279.12379 186.2
[M+Na-2H]- 241.08461 154.9
[M]+ 220.10939 152.4
[M]- 220.11049 152.4
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

No patent data available for this compound.