CID 168434611

2514951-26-7

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]+ 230.059386 145.6
[M+Na]+ 252.041328 153.7
[M-H]- 228.044834 147.2
[M+NH4]+ 247.085933 161.0
[M+K]+ 268.015268 147.2
[M+H-H2O]+ 212.049370 142.6
[M+HCOO]- 274.050311 163.9
[M+CH3COO]- 288.065961 183.2
[M+Na-2H]- 250.026776 151.2
[M]+ 229.05156142 148.4
[M]- 229.05265858 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.