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

literature stripe

Patent stripe

patents stripe