CID 141313198

2518331-26-3

Structural Information

Molecular Formula
C7H8ClN3O2S
SMILES
CCCSC1=NC=C(C(=N1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H8ClN3O2S/c1-2-3-14-7-9-4-5(11(12)13)6(8)10-7/h4H,2-3H2,1H3
InChIKey
VIHBIGXGQCAIGY-UHFFFAOYSA-N
Compound name
4-chloro-5-nitro-2-propylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

233.00258 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.009856 143.3
[M+Na]+ 255.991798 152.2
[M-H]- 231.995304 144.7
[M+NH4]+ 251.036403 159.3
[M+K]+ 271.965738 144.2
[M+H-H2O]+ 215.999840 141.6
[M+HCOO]- 278.000781 157.0
[M+CH3COO]- 292.016431 182.0
[M+Na-2H]- 253.977246 148.6
[M]+ 233.00203142 146.1
[M]- 233.00312858 146.1
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

patents stripe