CID 135409010

Nsc653015

Structural Information

Molecular Formula
C17H19ClN4O5
SMILES
CC1=CC(=O)NC(=N1)NN2C(C(=O)C2Cl)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C17H19ClN4O5/c1-8-5-12(23)20-17(19-8)21-22-13(14(24)16(22)18)9-6-10(25-2)15(27-4)11(7-9)26-3/h5-7,13,16H,1-4H3,(H2,19,20,21,23)
InChIKey
MJJGZYDLKPNHOD-UHFFFAOYSA-N
Compound name
2-[[2-chloro-3-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.1044 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11168 188.1
[M+Na]+ 417.09362 197.2
[M-H]- 393.09712 193.0
[M+NH4]+ 412.13822 189.5
[M+K]+ 433.06756 195.5
[M+H-H2O]+ 377.10166 172.4
[M+HCOO]- 439.10260 201.3
[M+CH3COO]- 453.11825 225.0
[M+Na-2H]- 415.07907 187.8
[M]+ 394.10385 203.1
[M]- 394.10495 203.1
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.