CID 135435140

Chembl293781

Structural Information

Molecular Formula
C14H16IN3O
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C14H16IN3O/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
XQHULTKPZPJASX-UHFFFAOYSA-N
Compound name
2-amino-4-(4-tert-butylphenyl)-5-iodo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.0338 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.04108 172.5
[M+Na]+ 392.02302 174.7
[M-H]- 368.02652 168.5
[M+NH4]+ 387.06762 181.3
[M+K]+ 407.99696 175.3
[M+H-H2O]+ 352.03106 160.9
[M+HCOO]- 414.03200 186.5
[M+CH3COO]- 428.04765 205.3
[M+Na-2H]- 390.00847 164.8
[M]+ 369.03325 168.2
[M]- 369.03435 168.2
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.