CID 45934434

Orb1693640

Structural Information

Molecular Formula
C19H15Cl3O5
SMILES
C/C=C(\C)/C1=C(C(=C(C2=C1OC3=C(C(=C(C(=C3C(=O)O2)C)Cl)O)Cl)C)O)Cl
InChI
InChI=1S/C19H15Cl3O5/c1-5-6(2)9-12(21)14(23)8(4)16-18(9)26-17-10(19(25)27-16)7(3)11(20)15(24)13(17)22/h5,23-24H,1-4H3/b6-5+
InChIKey
XEQDVQKKHOQZEP-AATRIKPKSA-N
Compound name
1-[(E)-but-2-en-2-yl]-2,8,10-trichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

427.9985 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.00578 188.4
[M+Na]+ 450.98772 202.5
[M-H]- 426.99122 193.6
[M+NH4]+ 446.03232 200.0
[M+K]+ 466.96166 203.4
[M+H-H2O]+ 410.99576 185.2
[M+HCOO]- 472.99670 189.7
[M+CH3COO]- 487.01235 225.8
[M+Na-2H]- 448.97317 187.9
[M]+ 427.99795 195.0
[M]- 427.99905 195.0
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

patents stripe