CID 2363689

112735-05-4

Structural Information

Molecular Formula
C9H10N4O3
SMILES
CN1C(=C(C(=O)N(C1=O)C)C(=O)CC#N)N
InChI
InChI=1S/C9H10N4O3/c1-12-7(11)6(5(14)3-4-10)8(15)13(2)9(12)16/h3,11H2,1-2H3
InChIKey
PTUIMZOFGDTLCJ-UHFFFAOYSA-N
Compound name
3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

222.07529 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08257 144.8
[M+Na]+ 245.06451 156.7
[M-H]- 221.06801 145.9
[M+NH4]+ 240.10911 158.7
[M+K]+ 261.03845 154.9
[M+H-H2O]+ 205.07255 131.0
[M+HCOO]- 267.07349 163.3
[M+CH3COO]- 281.08914 204.1
[M+Na-2H]- 243.04996 147.1
[M]+ 222.07474 141.6
[M]- 222.07584 141.6
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