CID 6446415

1-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-1-hepten-3-one

Structural Information

Molecular Formula
C15H17ClO3
SMILES
CC(C)CCC(=O)/C=C/C1=CC2=C(C=C1Cl)OCO2
InChI
InChI=1S/C15H17ClO3/c1-10(2)3-5-12(17)6-4-11-7-14-15(8-13(11)16)19-9-18-14/h4,6-8,10H,3,5,9H2,1-2H3/b6-4+
InChIKey
QPUODWROBUWKHC-GQCTYLIASA-N
Compound name
(E)-1-(6-chloro-1,3-benzodioxol-5-yl)-6-methylhept-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0866 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09388 166.2
[M+Na]+ 303.07582 174.2
[M-H]- 279.07932 171.6
[M+NH4]+ 298.12042 183.4
[M+K]+ 319.04976 171.5
[M+H-H2O]+ 263.08386 161.5
[M+HCOO]- 325.08480 180.4
[M+CH3COO]- 339.10045 198.8
[M+Na-2H]- 301.06127 168.1
[M]+ 280.08605 171.9
[M]- 280.08715 171.9
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.