CID 135434136

Schembl5705832

Structural Information

Molecular Formula
C10H9N5O3S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])SC2=C(N=C(NC2=O)N)N
InChI
InChI=1S/C10H9N5O3S/c11-8-7(9(16)14-10(12)13-8)19-6-3-1-5(2-4-6)15(17)18/h1-4H,(H5,11,12,13,14,16)
InChIKey
UBERWMKBSWNIJQ-UHFFFAOYSA-N
Compound name
2,4-diamino-5-(4-nitrophenyl)sulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

279.0426 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.04988 153.7
[M+Na]+ 302.03182 161.7
[M-H]- 278.03532 156.6
[M+NH4]+ 297.07642 164.9
[M+K]+ 318.00576 151.3
[M+H-H2O]+ 262.03986 149.8
[M+HCOO]- 324.04080 172.1
[M+CH3COO]- 338.05645 192.5
[M+Na-2H]- 300.01727 159.2
[M]+ 279.04205 149.6
[M]- 279.04315 149.6
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