CID 5468142

Nostoclide i

Structural Information

Molecular Formula
C21H18Cl2O3
SMILES
CC(C)C\1=C(C(=O)O/C1=C\C2=CC(=C(C(=C2)Cl)O)Cl)CC3=CC=CC=C3
InChI
InChI=1S/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3/b18-11-
InChIKey
OLAZDNWZIHSQMW-WQRHYEAKSA-N
Compound name
(5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

388.0633 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.07058 191.3
[M+Na]+ 411.05252 201.6
[M-H]- 387.05602 200.5
[M+NH4]+ 406.09712 204.6
[M+K]+ 427.02646 194.3
[M+H-H2O]+ 371.06056 185.2
[M+HCOO]- 433.06150 201.8
[M+CH3COO]- 447.07715 216.3
[M+Na-2H]- 409.03797 188.0
[M]+ 388.06275 196.7
[M]- 388.06385 196.7
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