CID 22268924

4,6-dichloro-5-nitro-2-(propylthio)pyrimidine

Structural Information

Molecular Formula
C7H7Cl2N3O2S
SMILES
CCCSC1=NC(=C(C(=N1)Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H7Cl2N3O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3
InChIKey
DDEDQHVHVPJFAC-UHFFFAOYSA-N
Compound name
4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

360
Patents

266.9636 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.97088 148.8
[M+Na]+ 289.95282 158.2
[M-H]- 265.95632 149.6
[M+NH4]+ 284.99742 163.9
[M+K]+ 305.92676 149.4
[M+H-H2O]+ 249.96086 148.0
[M+HCOO]- 311.96180 157.2
[M+CH3COO]- 325.97745 187.8
[M+Na-2H]- 287.93827 152.6
[M]+ 266.96305 152.6
[M]- 266.96415 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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