CID 1519489

151266-23-8

Structural Information

Molecular Formula
C5H4IN5
SMILES
C1=NC2=NNC(=C2C(=N1)N)I
InChI
InChI=1S/C5H4IN5/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H3,7,8,9,10,11)
InChIKey
HQAIUXZORKJOJY-UHFFFAOYSA-N
Compound name
3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2208
Patents

260.95114 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.95842 130.7
[M+Na]+ 283.94036 135.7
[M-H]- 259.94386 122.9
[M+NH4]+ 278.98496 143.8
[M+K]+ 299.91430 137.5
[M+H-H2O]+ 243.94840 119.7
[M+HCOO]- 305.94934 147.4
[M+CH3COO]- 319.96499 140.0
[M+Na-2H]- 281.92581 128.3
[M]+ 260.95059 127.4
[M]- 260.95169 127.4
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