CID 177863

Spirodiclofen

Structural Information

Molecular Formula
C21H24Cl2O4
SMILES
CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
InChIKey
DTDSAWVUFPGDMX-UHFFFAOYSA-N
Compound name
[3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

62
References

27785
Patents

410.10516 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11244 195.0
[M+Na]+ 433.09438 202.8
[M-H]- 409.09788 203.7
[M+NH4]+ 428.13898 210.1
[M+K]+ 449.06832 198.0
[M+H-H2O]+ 393.10242 189.9
[M+HCOO]- 455.10336 201.6
[M+CH3COO]- 469.11901 219.6
[M+Na-2H]- 431.07983 194.1
[M]+ 410.10461 199.1
[M]- 410.10571 199.1
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.