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

0
Patents

233.00258 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.00986 143.3
[M+Na]+ 255.99180 152.2
[M-H]- 231.99530 144.7
[M+NH4]+ 251.03640 159.3
[M+K]+ 271.96574 144.2
[M+H-H2O]+ 215.99984 141.6
[M+HCOO]- 278.00078 157.0
[M+CH3COO]- 292.01643 182.0
[M+Na-2H]- 253.97725 148.6
[M]+ 233.00203 146.1
[M]- 233.00313 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

No patent data available for this compound.