CID 135456742

172469-84-0

Structural Information

Molecular Formula
C11H10N4O4S
SMILES
CC1=CC(=O)NC(=N1)SC2=C(C(=O)NC=C2C)[N+](=O)[O-]
InChI
InChI=1S/C11H10N4O4S/c1-5-4-12-10(17)8(15(18)19)9(5)20-11-13-6(2)3-7(16)14-11/h3-4H,1-2H3,(H,12,17)(H,13,14,16)
InChIKey
VIWVFWXUBXDKBK-UHFFFAOYSA-N
Compound name
4-methyl-2-[(5-methyl-3-nitro-2-oxo-1H-pyridin-4-yl)sulfanyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

294.04227 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.04955 160.2
[M+Na]+ 317.03149 170.0
[M-H]- 293.03499 161.9
[M+NH4]+ 312.07609 170.2
[M+K]+ 333.00543 159.2
[M+H-H2O]+ 277.03953 156.4
[M+HCOO]- 339.04047 175.1
[M+CH3COO]- 353.05612 189.6
[M+Na-2H]- 315.01694 164.8
[M]+ 294.04172 159.3
[M]- 294.04282 159.3
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.