CID 6434571

Brn 1319672

Structural Information

Molecular Formula
C15H19ClO3
SMILES
CC(C)CCC(/C=C/C1=CC2=C(C=C1Cl)OCO2)O
InChI
InChI=1S/C15H19ClO3/c1-10(2)3-5-12(17)6-4-11-7-14-15(8-13(11)16)19-9-18-14/h4,6-8,10,12,17H,3,5,9H2,1-2H3/b6-4+
InChIKey
LCLWFMKTPZFRJQ-GQCTYLIASA-N
Compound name
(E)-1-(6-chloro-1,3-benzodioxol-5-yl)-6-methylhept-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.10226 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10954 167.7
[M+Na]+ 305.09148 174.9
[M-H]- 281.09498 171.7
[M+NH4]+ 300.13608 184.3
[M+K]+ 321.06542 172.0
[M+H-H2O]+ 265.09952 163.2
[M+HCOO]- 327.10046 180.2
[M+CH3COO]- 341.11611 197.1
[M+Na-2H]- 303.07693 169.2
[M]+ 282.10171 172.3
[M]- 282.10281 172.3
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.