CID 87671859

4-iodopyrimidine-2-carbonitrile

Structural Information

Molecular Formula
C5H2IN3
SMILES
C1=CN=C(N=C1I)C#N
InChI
InChI=1S/C5H2IN3/c6-4-1-2-8-5(3-7)9-4/h1-2H
InChIKey
VAFAVXJCFSGNKK-UHFFFAOYSA-N
Compound name
4-iodopyrimidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

230.92934 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.93662 125.4
[M+Na]+ 253.91856 129.8
[M-H]- 229.92206 119.8
[M+NH4]+ 248.96316 138.4
[M+K]+ 269.89250 133.1
[M+H-H2O]+ 213.92660 109.1
[M+HCOO]- 275.92754 140.1
[M+CH3COO]- 289.94319 191.2
[M+Na-2H]- 251.90401 123.3
[M]+ 230.92879 118.1
[M]- 230.92989 118.1
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

patents stripe