CID 135409002

Nsc653007

Structural Information

Molecular Formula
C14H13ClN4O3
SMILES
CC1=CC(=O)NC(=N1)NN2C(C(=O)C2Cl)C3=CC=C(C=C3)O
InChI
InChI=1S/C14H13ClN4O3/c1-7-6-10(21)17-14(16-7)18-19-11(12(22)13(19)15)8-2-4-9(20)5-3-8/h2-6,11,13,20H,1H3,(H2,16,17,18,21)
InChIKey
ZOWILBISMAMGLH-UHFFFAOYSA-N
Compound name
2-[[2-chloro-4-(4-hydroxyphenyl)-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

320.06763 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.07491 170.4
[M+Na]+ 343.05685 179.7
[M-H]- 319.06035 173.9
[M+NH4]+ 338.10145 174.0
[M+K]+ 359.03079 176.0
[M+H-H2O]+ 303.06489 155.6
[M+HCOO]- 365.06583 183.1
[M+CH3COO]- 379.08148 207.3
[M+Na-2H]- 341.04230 172.5
[M]+ 320.06708 179.3
[M]- 320.06818 179.3
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.