CID 49768111

5-iodo-n,n-dimethyl-2-methylsulfanyl-6-vinyl-pyrimidin-4-amine

Structural Information

Molecular Formula
C9H12IN3S
SMILES
CN(C)C1=NC(=NC(=C1I)C=C)SC
InChI
InChI=1S/C9H12IN3S/c1-5-6-7(10)8(13(2)3)12-9(11-6)14-4/h5H,1H2,2-4H3
InChIKey
JODLMUUXVNPEIM-UHFFFAOYSA-N
Compound name
6-ethenyl-5-iodo-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.97968 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.98696 151.4
[M+Na]+ 343.96890 154.0
[M-H]- 319.97240 147.6
[M+NH4]+ 339.01350 164.3
[M+K]+ 359.94284 157.0
[M+H-H2O]+ 303.97694 140.6
[M+HCOO]- 365.97788 164.6
[M+CH3COO]- 379.99353 201.9
[M+Na-2H]- 341.95435 141.8
[M]+ 320.97913 152.7
[M]- 320.98023 152.7
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.