CID 284576

1140891-02-6

Structural Information

Molecular Formula
C22H18Cl2N4O6
SMILES
C1C(C(OC1N2C=NC(=NC2=O)N)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H18Cl2N4O6/c23-14-5-1-12(2-6-14)19(29)32-10-17-16(34-20(30)13-3-7-15(24)8-4-13)9-18(33-17)28-11-26-21(25)27-22(28)31/h1-8,11,16-18H,9-10H2,(H2,25,27,31)
InChIKey
TWEZWUPSUOJPMB-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

504.06033 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.06761 211.3
[M+Na]+ 527.04955 225.6
[M+NH4]+ 522.09415 215.0
[M+K]+ 543.02349 221.8
[M-H]- 503.05305 216.6
[M+Na-2H]- 525.03500 217.7
[M]+ 504.05978 215.1
[M]- 504.06088 215.1
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

patents stripe