CID 170990776

Aspergillusether j

Structural Information

Molecular Formula
C19H19Cl3O4
SMILES
C/C=C(\C)/C1=C(C(=C(C(=C1Cl)OC)C)O)OC2=C(C(=C(C(=C2)C)Cl)O)Cl
InChI
InChI=1S/C19H19Cl3O4/c1-6-8(2)12-15(22)18(25-5)10(4)16(23)19(12)26-11-7-9(3)13(20)17(24)14(11)21/h6-7,23-24H,1-5H3/b8-6+
InChIKey
RYLUUXUNILCPEX-SOFGYWHQSA-N
Compound name
3-[(E)-but-2-en-2-yl]-4-chloro-2-(2,4-dichloro-3-hydroxy-5-methylphenoxy)-5-methoxy-6-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.03488 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.04216 185.2
[M+Na]+ 439.02410 197.4
[M-H]- 415.02760 189.4
[M+NH4]+ 434.06870 197.8
[M+K]+ 454.99804 190.6
[M+H-H2O]+ 399.03214 181.7
[M+HCOO]- 461.03308 190.3
[M+CH3COO]- 475.04873 223.0
[M+Na-2H]- 437.00955 181.0
[M]+ 416.03433 194.1
[M]- 416.03543 194.1
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.