CID 6450195

Nidulin

Structural Information

Molecular Formula
C20H17Cl3O5
SMILES
C/C=C(\C)/C1=C2C(=C(C(=C1Cl)OC)C)OC(=O)C3=C(C(=C(C(=C3O2)Cl)O)Cl)C
InChI
InChI=1S/C20H17Cl3O5/c1-6-7(2)10-13(22)16(26-5)9(4)17-19(10)27-18-11(20(25)28-17)8(3)12(21)15(24)14(18)23/h6,24H,1-5H3/b7-6+
InChIKey
FSINAZMQWFDQSD-VOTSOKGWSA-N
Compound name
1-[(E)-but-2-en-2-yl]-2,8,10-trichloro-9-hydroxy-3-methoxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

8
Patents

442.01416 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.02144 192.6
[M+Na]+ 465.00338 206.7
[M-H]- 441.00688 198.8
[M+NH4]+ 460.04798 204.3
[M+K]+ 480.97732 207.9
[M+H-H2O]+ 425.01142 188.9
[M+HCOO]- 487.01236 194.9
[M+CH3COO]- 501.02801 230.2
[M+Na-2H]- 462.98883 192.0
[M]+ 442.01361 201.0
[M]- 442.01471 201.0
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