CID 135435138

Chembl54584

Structural Information

Molecular Formula
C14H16ClN3O
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Cl
InChI
InChI=1S/C14H16ClN3O/c1-14(2,3)9-6-4-8(5-7-9)11-10(15)12(19)18-13(16)17-11/h4-7H,1-3H3,(H3,16,17,18,19)
InChIKey
QJDDDSTYSDHVSB-UHFFFAOYSA-N
Compound name
2-amino-4-(4-tert-butylphenyl)-5-chloro-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.09818 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.10546 164.6
[M+Na]+ 300.08740 175.2
[M-H]- 276.09090 167.8
[M+NH4]+ 295.13200 178.5
[M+K]+ 316.06134 168.3
[M+H-H2O]+ 260.09544 157.3
[M+HCOO]- 322.09638 179.3
[M+CH3COO]- 336.11203 198.6
[M+Na-2H]- 298.07285 168.9
[M]+ 277.09763 165.0
[M]- 277.09873 165.0
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

No patent data available for this compound.