CID 3426034

324578-02-1

Structural Information

Molecular Formula
C15H13ClN6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3CC(=NNC3=N2)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C15H13ClN6O2/c1-20-12-11(13(23)21(2)15(20)24)22-7-10(18-19-14(22)17-12)8-3-5-9(16)6-4-8/h3-6H,7H2,1-2H3,(H,17,19)
InChIKey
RLUFXHJKABIISP-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-7,9-dimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.07886 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08614 182.1
[M+Na]+ 367.06808 197.5
[M-H]- 343.07158 183.3
[M+NH4]+ 362.11268 191.9
[M+K]+ 383.04202 188.5
[M+H-H2O]+ 327.07612 171.4
[M+HCOO]- 389.07706 192.1
[M+CH3COO]- 403.09271 192.1
[M+Na-2H]- 365.05353 185.4
[M]+ 344.07831 186.8
[M]- 344.07941 186.8
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.