CID 2843071

Rcl s235423

Structural Information

Molecular Formula
C17H17Cl4NO4
SMILES
CCCCON1C(=O)C2C(C1=O)C3C4C(C2O3)C5(CC4(C(=C5Cl)Cl)Cl)Cl
InChI
InChI=1S/C17H17Cl4NO4/c1-2-3-4-25-22-14(23)6-7(15(22)24)11-9-8(10(6)26-11)16(20)5-17(9,21)13(19)12(16)18/h6-11H,2-5H2,1H3
InChIKey
UPYPGWHUZDBGJN-UHFFFAOYSA-N
Compound name
11-butoxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.99118 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.99846 210.0
[M+Na]+ 461.98040 222.2
[M-H]- 437.98390 211.8
[M+NH4]+ 457.02500 234.2
[M+K]+ 477.95434 215.2
[M+H-H2O]+ 421.98844 210.6
[M+HCOO]- 483.98938 205.5
[M+CH3COO]- 498.00503 218.0
[M+Na-2H]- 459.96585 202.6
[M]+ 438.99063 217.1
[M]- 438.99173 217.1
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.