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

28012
Patents

410.10516 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.112436 195.0
[M+Na]+ 433.094378 202.8
[M-H]- 409.097884 203.7
[M+NH4]+ 428.138983 210.1
[M+K]+ 449.068318 198.0
[M+H-H2O]+ 393.102420 189.9
[M+HCOO]- 455.103361 201.6
[M+CH3COO]- 469.119011 219.6
[M+Na-2H]- 431.079826 194.1
[M]+ 410.10461142 199.1
[M]- 410.10570858 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

literature stripe

Patent stripe

patents stripe