CID 6446422

D 732

Structural Information

Molecular Formula
C14H18O4
SMILES
CC(C)(CC(/C=C/C1=CC2=C(C=C1)OCO2)O)O
InChI
InChI=1S/C14H18O4/c1-14(2,16)8-11(15)5-3-10-4-6-12-13(7-10)18-9-17-12/h3-7,11,15-16H,8-9H2,1-2H3/b5-3+
InChIKey
FVDVVFVPJQNQNU-HWKANZROSA-N
Compound name
(E)-6-(1,3-benzodioxol-5-yl)-2-methylhex-5-ene-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 157.7
[M+Na]+ 273.10973 163.8
[M-H]- 249.11323 160.5
[M+NH4]+ 268.15433 173.8
[M+K]+ 289.08367 162.8
[M+H-H2O]+ 233.11777 153.2
[M+HCOO]- 295.11871 173.4
[M+CH3COO]- 309.13436 188.4
[M+Na-2H]- 271.09518 163.0
[M]+ 250.11996 159.3
[M]- 250.12106 159.3
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.