CID 6447022

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

Structural Information

Molecular Formula
C15H17ClO3
SMILES
CC1CCC/C(=C\C2=CC3=C(C=C2Cl)OCO3)/C1O
InChI
InChI=1S/C15H17ClO3/c1-9-3-2-4-10(15(9)17)5-11-6-13-14(7-12(11)16)19-8-18-13/h5-7,9,15,17H,2-4,8H2,1H3/b10-5+
InChIKey
JTPJVOSVHCHHBP-BJMVGYQFSA-N
Compound name
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-6-methylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0866 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09388 164.4
[M+Na]+ 303.07582 172.4
[M-H]- 279.07932 171.6
[M+NH4]+ 298.12042 181.1
[M+K]+ 319.04976 168.7
[M+H-H2O]+ 263.08386 159.4
[M+HCOO]- 325.08480 176.0
[M+CH3COO]- 339.10045 176.1
[M+Na-2H]- 301.06127 166.1
[M]+ 280.08605 164.3
[M]- 280.08715 164.3
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.