CID 170988487

Aspergillusether f

Structural Information

Molecular Formula
C18H17Cl3O4
SMILES
C/C=C(\C)/C1=C(C(=C(C(=C1Cl)O)C)O)OC2=C(C(=C(C(=C2)C)Cl)O)Cl
InChI
InChI=1S/C18H17Cl3O4/c1-5-7(2)11-14(21)15(22)9(4)16(23)18(11)25-10-6-8(3)12(19)17(24)13(10)20/h5-6,22-24H,1-4H3/b7-5+
InChIKey
UDSNHAFRPXZJPI-FNORWQNLSA-N
Compound name
5-[(E)-but-2-en-2-yl]-4-chloro-6-(2,4-dichloro-3-hydroxy-5-methylphenoxy)-2-methylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.01926 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.02654 180.9
[M+Na]+ 425.00848 193.1
[M-H]- 401.01198 183.9
[M+NH4]+ 420.05308 193.3
[M+K]+ 440.98242 185.8
[M+H-H2O]+ 385.01652 178.0
[M+HCOO]- 447.01746 184.9
[M+CH3COO]- 461.03311 218.2
[M+Na-2H]- 422.99393 176.7
[M]+ 402.01871 187.7
[M]- 402.01981 187.7
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.