CID 262720

2,4,8-trichloropyrimido[5,4-d][1,3]diazine

Structural Information

Molecular Formula
C6HCl3N4
SMILES
C1=NC2=C(C(=N1)Cl)N=C(N=C2Cl)Cl
InChI
InChI=1S/C6HCl3N4/c7-4-3-2(10-1-11-4)5(8)13-6(9)12-3/h1H
InChIKey
AQHKGPWUIOAPHJ-UHFFFAOYSA-N
Compound name
2,4,8-trichloropyrimido[5,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

233.92668 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.93396 138.5
[M+Na]+ 256.91590 151.7
[M-H]- 232.91940 135.9
[M+NH4]+ 251.96050 153.4
[M+K]+ 272.88984 145.9
[M+H-H2O]+ 216.92394 130.7
[M+HCOO]- 278.92488 142.7
[M+CH3COO]- 292.94053 150.0
[M+Na-2H]- 254.90135 146.6
[M]+ 233.92613 141.3
[M]- 233.92723 141.3
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

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