CID 3075019

171088-79-2

Structural Information

Molecular Formula
C21H15Cl2N5O2
SMILES
C1CC(=O)N(C1=O)C2=NN3C(C=C(NC3=N2)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C21H15Cl2N5O2/c22-14-5-1-12(2-6-14)16-11-17(13-3-7-15(23)8-4-13)28-20(24-16)25-21(26-28)27-18(29)9-10-19(27)30/h1-8,11,17H,9-10H2,(H,24,25,26)
InChIKey
GBDXQGLBKXUYCH-UHFFFAOYSA-N
Compound name
1-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.06027 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.06755 203.9
[M+Na]+ 462.04949 214.5
[M-H]- 438.05299 209.8
[M+NH4]+ 457.09409 211.2
[M+K]+ 478.02343 205.1
[M+H-H2O]+ 422.05753 191.4
[M+HCOO]- 484.05847 207.6
[M+CH3COO]- 498.07412 211.2
[M+Na-2H]- 460.03494 198.9
[M]+ 439.05972 204.3
[M]- 439.06082 204.3
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.