CID 328050

Nsc305481

Structural Information

Molecular Formula
C22H14Cl2N2O6
SMILES
C1=CC(=CC=C1C2C3C(C(=O)OC3=O)N4N2C5C(C4C6=CC=C(C=C6)Cl)C(=O)OC5=O)Cl
InChI
InChI=1S/C22H14Cl2N2O6/c23-11-5-1-9(2-6-11)15-13-17(21(29)31-19(13)27)26-16(10-3-7-12(24)8-4-10)14-18(25(15)26)22(30)32-20(14)28/h1-8,13-18H
InChIKey
CDRNFIRIYZHVHB-UHFFFAOYSA-N
Compound name
7,14-bis(4-chlorophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.0229 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.03018 211.9
[M+Na]+ 495.01212 223.7
[M-H]- 471.01562 224.3
[M+NH4]+ 490.05672 226.1
[M+K]+ 510.98606 219.5
[M+H-H2O]+ 455.02016 208.8
[M+HCOO]- 517.02110 217.0
[M+CH3COO]- 531.03675 221.8
[M+Na-2H]- 492.99757 202.2
[M]+ 472.02235 219.0
[M]- 472.02345 219.0
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.