CID 14893045

127726-62-9

Structural Information

Molecular Formula
C5H3Cl2N3O4S
SMILES
CS(=O)(=O)C1=NC(=C(C(=N1)Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C5H3Cl2N3O4S/c1-15(13,14)5-8-3(6)2(10(11)12)4(7)9-5/h1H3
InChIKey
JTCQXDMVZPLEIL-UHFFFAOYSA-N
Compound name
4,6-dichloro-2-methylsulfonyl-5-nitropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.92212 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.92940 146.0
[M+Na]+ 293.91134 156.6
[M-H]- 269.91484 147.8
[M+NH4]+ 288.95594 160.8
[M+K]+ 309.88528 148.5
[M+H-H2O]+ 253.91938 146.0
[M+HCOO]- 315.92032 154.4
[M+CH3COO]- 329.93597 184.2
[M+Na-2H]- 291.89679 152.5
[M]+ 270.92157 149.9
[M]- 270.92267 149.9
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.