CID 251136

6953-52-2

Structural Information

Molecular Formula
C11H9IN6
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=C2C#N)N)N)I
InChI
InChI=1S/C11H9IN6/c12-6-1-3-7(4-2-6)16-10-8(5-13)9(14)17-11(15)18-10/h1-4H,(H5,14,15,16,17,18)
InChIKey
QWIRUYVDJDKRRR-UHFFFAOYSA-N
Compound name
2,4-diamino-6-(4-iodoanilino)pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.99335 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.00063 171.8
[M+Na]+ 374.98257 174.9
[M-H]- 350.98607 167.6
[M+NH4]+ 370.02717 179.1
[M+K]+ 390.95651 175.4
[M+H-H2O]+ 334.99061 153.2
[M+HCOO]- 396.99155 186.7
[M+CH3COO]- 411.00720 217.6
[M+Na-2H]- 372.96802 164.9
[M]+ 351.99280 160.9
[M]- 351.99390 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.