CID 168434611

4-methoxy-5-nitro-2-(propylsulfanyl)pyrimidine

Structural Information

Molecular Formula
C8H11N3O3S
SMILES
CCCSC1=NC=C(C(=N1)OC)[N+](=O)[O-]
InChI
InChI=1S/C8H11N3O3S/c1-3-4-15-8-9-5-6(11(12)13)7(10-8)14-2/h5H,3-4H2,1-2H3
InChIKey
LRQSFVPVUGXFPJ-UHFFFAOYSA-N
Compound name
4-methoxy-5-nitro-2-propylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.05211 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.05939 145.6
[M+Na]+ 252.04133 153.7
[M-H]- 228.04483 147.2
[M+NH4]+ 247.08593 161.0
[M+K]+ 268.01527 147.2
[M+H-H2O]+ 212.04937 142.6
[M+HCOO]- 274.05031 163.9
[M+CH3COO]- 288.06596 183.2
[M+Na-2H]- 250.02678 151.2
[M]+ 229.05156 148.4
[M]- 229.05266 148.4
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.