CID 49768108

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

Structural Information

Molecular Formula
C9H12IN3O2S
SMILES
CN(C)C1=NC(=NC(=C1I)C=C)S(=O)(=O)C
InChI
InChI=1S/C9H12IN3O2S/c1-5-6-7(10)8(13(2)3)12-9(11-6)16(4,14)15/h5H,1H2,2-4H3
InChIKey
OCIZDAXQBGCALW-UHFFFAOYSA-N
Compound name
6-ethenyl-5-iodo-N,N-dimethyl-2-methylsulfonylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.9695 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.97678 160.1
[M+Na]+ 375.95872 163.1
[M-H]- 351.96222 156.5
[M+NH4]+ 371.00332 171.5
[M+K]+ 391.93266 166.2
[M+H-H2O]+ 335.96676 149.5
[M+HCOO]- 397.96770 172.5
[M+CH3COO]- 411.98335 204.6
[M+Na-2H]- 373.94417 151.2
[M]+ 352.96895 162.1
[M]- 352.97005 162.1
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

No patent data available for this compound.