CID 164613982

Aspergillusether e

Structural Information

Molecular Formula
C18H18Cl2O4
SMILES
C/C=C(\C)/C1=C(C(=C(C(=C1Cl)O)C)O)OC2=CC(=C(C(=C2)C)Cl)O
InChI
InChI=1S/C18H18Cl2O4/c1-5-8(2)13-15(20)16(22)10(4)17(23)18(13)24-11-6-9(3)14(19)12(21)7-11/h5-7,21-23H,1-4H3/b8-5+
InChIKey
LKYQMGQVBWPZDZ-VMPITWQZSA-N
Compound name
5-[(E)-but-2-en-2-yl]-4-chloro-6-(4-chloro-3-hydroxy-5-methylphenoxy)-2-methylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.05823 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.06551 177.6
[M+Na]+ 391.04745 189.3
[M-H]- 367.05095 181.5
[M+NH4]+ 386.09205 191.1
[M+K]+ 407.02139 182.2
[M+H-H2O]+ 351.05549 173.6
[M+HCOO]- 413.05643 186.8
[M+CH3COO]- 427.07208 212.4
[M+Na-2H]- 389.03290 174.8
[M]+ 368.05768 183.9
[M]- 368.05878 183.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.