CID 387459

Nsc681265

Structural Information

Molecular Formula
C13H12N4O5
SMILES
CN1C(=C(C(=O)N(C1=O)C)C=NC2=CC=CC=C2[N+](=O)[O-])O
InChI
InChI=1S/C13H12N4O5/c1-15-11(18)8(12(19)16(2)13(15)20)7-14-9-5-3-4-6-10(9)17(21)22/h3-7,18H,1-2H3
InChIKey
XPLIELATGPKUEX-UHFFFAOYSA-N
Compound name
6-hydroxy-1,3-dimethyl-5-[(2-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.08078 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08806 164.2
[M+Na]+ 327.07000 174.3
[M-H]- 303.07350 170.1
[M+NH4]+ 322.11460 175.8
[M+K]+ 343.04394 166.5
[M+H-H2O]+ 287.07804 159.6
[M+HCOO]- 349.07898 189.1
[M+CH3COO]- 363.09463 201.0
[M+Na-2H]- 325.05545 171.0
[M]+ 304.08023 166.0
[M]- 304.08133 166.0
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

No patent data available for this compound.