CID 135409008

Nsc653013

Structural Information

Molecular Formula
C16H17ClN4O4
SMILES
CC1=CC(=O)NC(=N1)NN2C(C(=O)C2Cl)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C16H17ClN4O4/c1-8-6-12(22)19-16(18-8)20-21-13(14(23)15(21)17)9-4-5-10(24-2)11(7-9)25-3/h4-7,13,15H,1-3H3,(H2,18,19,20,22)
InChIKey
RGBJJLZMTVPYKT-UHFFFAOYSA-N
Compound name
2-[[2-chloro-4-(3,4-dimethoxyphenyl)-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

364.09384 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.10112 181.0
[M+Na]+ 387.08306 190.1
[M-H]- 363.08656 185.7
[M+NH4]+ 382.12766 183.5
[M+K]+ 403.05700 187.7
[M+H-H2O]+ 347.09110 165.4
[M+HCOO]- 409.09204 194.4
[M+CH3COO]- 423.10769 218.6
[M+Na-2H]- 385.06851 181.8
[M]+ 364.09329 193.9
[M]- 364.09439 193.9
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.