CID 1941609

488097-06-9

Structural Information

Molecular Formula
C16H11ClF6N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)C(N=C(N2)C3=CC=C(C=C3)Cl)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H11ClF6N4O2/c1-26-11-9(12(28)27(2)13(26)29)14(15(18,19)20,16(21,22)23)25-10(24-11)7-3-5-8(17)6-4-7/h3-6H,1-2H3,(H,24,25)
InChIKey
MFEIZMHODFOWAT-UHFFFAOYSA-N
Compound name
7-(4-chlorophenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

27
Patents

440.0475 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.05478 190.7
[M+Na]+ 463.03672 197.2
[M+NH4]+ 458.08132 191.6
[M+K]+ 479.01066 192.6
[M-H]- 439.04022 183.7
[M+Na-2H]- 461.02217 191.9
[M]+ 440.04695 189.5
[M]- 440.04805 189.5
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

patents stripe