CID 6447009

2-((6-chloro-1,3-benzodioxol-5-yl)methylene)-6-methylcyclohexanone

Structural Information

Molecular Formula
C15H15ClO3
SMILES
CC1CCC/C(=C\C2=CC3=C(C=C2Cl)OCO3)/C1=O
InChI
InChI=1S/C15H15ClO3/c1-9-3-2-4-10(15(9)17)5-11-6-13-14(7-12(11)16)19-8-18-13/h5-7,9H,2-4,8H2,1H3/b10-5+
InChIKey
WTLJXNKJUBOHSZ-BJMVGYQFSA-N
Compound name
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-6-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.07098 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07826 163.1
[M+Na]+ 301.06020 171.8
[M-H]- 277.06370 171.6
[M+NH4]+ 296.10480 180.4
[M+K]+ 317.03414 168.4
[M+H-H2O]+ 261.06824 157.8
[M+HCOO]- 323.06918 176.3
[M+CH3COO]- 337.08483 175.4
[M+Na-2H]- 299.04565 165.1
[M]+ 278.07043 164.0
[M]- 278.07153 164.0
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.