CID 135409009

Nsc653014

Structural Information

Molecular Formula
C12H11ClN4O3
SMILES
CC1=CC(=O)NC(=N1)NN2C(C(=O)C2Cl)C3=CC=CO3
InChI
InChI=1S/C12H11ClN4O3/c1-6-5-8(18)15-12(14-6)16-17-9(10(19)11(17)13)7-3-2-4-20-7/h2-5,9,11H,1H3,(H2,14,15,16,18)
InChIKey
PRHJRFDYVPGIPI-UHFFFAOYSA-N
Compound name
2-[[2-chloro-4-(furan-2-yl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.05197 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.05925 159.0
[M+Na]+ 317.04119 168.3
[M-H]- 293.04469 164.6
[M+NH4]+ 312.08579 164.6
[M+K]+ 333.01513 166.8
[M+H-H2O]+ 277.04923 145.0
[M+HCOO]- 339.05017 173.7
[M+CH3COO]- 353.06582 202.3
[M+Na-2H]- 315.02664 161.3
[M]+ 294.05142 169.9
[M]- 294.05252 169.9
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.