CID 135480639

Chembl294411

Structural Information

Molecular Formula
C11H10IN3O2
SMILES
COC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C11H10IN3O2/c1-17-7-4-2-3-6(5-7)9-8(12)10(16)15-11(13)14-9/h2-5H,1H3,(H3,13,14,15,16)
InChIKey
ZUBOQFMGNULWCW-UHFFFAOYSA-N
Compound name
2-amino-5-iodo-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

342.98178 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.98906 161.3
[M+Na]+ 365.97100 164.2
[M-H]- 341.97450 157.4
[M+NH4]+ 361.01560 170.8
[M+K]+ 381.94494 165.4
[M+H-H2O]+ 325.97904 149.3
[M+HCOO]- 387.97998 178.0
[M+CH3COO]- 401.99563 199.1
[M+Na-2H]- 363.95645 154.4
[M]+ 342.98123 157.9
[M]- 342.98233 157.9
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