CID 135409005

Nsc653010

Structural Information

Molecular Formula
C14H12ClN5O4
SMILES
CC1=CC(=O)NC(=N1)NN2C(C(=O)C2Cl)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H12ClN5O4/c1-7-5-10(21)17-14(16-7)18-19-11(12(22)13(19)15)8-3-2-4-9(6-8)20(23)24/h2-6,11,13H,1H3,(H2,16,17,18,21)
InChIKey
HEBFSZRHHAHSIC-UHFFFAOYSA-N
Compound name
2-[[2-chloro-4-(3-nitrophenyl)-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

349.05777 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06505 173.5
[M+Na]+ 372.04699 180.1
[M-H]- 348.05049 177.8
[M+NH4]+ 367.09159 175.1
[M+K]+ 388.02093 173.7
[M+H-H2O]+ 332.05503 161.8
[M+HCOO]- 394.05597 188.0
[M+CH3COO]- 408.07162 208.3
[M+Na-2H]- 370.03244 178.0
[M]+ 349.05722 180.8
[M]- 349.05832 180.8
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.