CID 135435143

Chembl57511

Structural Information

Molecular Formula
C11H7IN4O
SMILES
C1=CC(=CC=C1C#N)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C11H7IN4O/c12-8-9(15-11(14)16-10(8)17)7-3-1-6(5-13)2-4-7/h1-4H,(H3,14,15,16,17)
InChIKey
STPDVZVNQUGUEP-UHFFFAOYSA-N
Compound name
4-(2-amino-5-iodo-6-oxo-1H-pyrimidin-4-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.96646 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.97374 162.6
[M+Na]+ 360.95568 167.2
[M-H]- 336.95918 157.8
[M+NH4]+ 356.00028 170.7
[M+K]+ 376.92962 166.9
[M+H-H2O]+ 320.96372 144.8
[M+HCOO]- 382.96466 175.6
[M+CH3COO]- 396.98031 208.4
[M+Na-2H]- 358.94113 155.8
[M]+ 337.96591 152.9
[M]- 337.96701 152.9
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

No patent data available for this compound.