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]+ 338.973736 162.6
[M+Na]+ 360.955678 167.2
[M-H]- 336.959184 157.8
[M+NH4]+ 356.000283 170.7
[M+K]+ 376.929618 166.9
[M+H-H2O]+ 320.963720 144.8
[M+HCOO]- 382.964661 175.6
[M+CH3COO]- 396.980311 208.4
[M+Na-2H]- 358.941126 155.8
[M]+ 337.96591142 152.9
[M]- 337.96700858 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.