CID 96521

6685-99-0

Structural Information

Molecular Formula
C11H16ClN5O4
SMILES
CCOC(=O)CNC1=NC(=NC(=N1)Cl)NCC(=O)OCC
InChI
InChI=1S/C11H16ClN5O4/c1-3-20-7(18)5-13-10-15-9(12)16-11(17-10)14-6-8(19)21-4-2/h3-6H2,1-2H3,(H2,13,14,15,16,17)
InChIKey
JEBJGGRMTBYBRG-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-chloro-6-[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

317.08908 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09636 167.8
[M+Na]+ 340.07830 174.9
[M-H]- 316.08180 167.5
[M+NH4]+ 335.12290 178.5
[M+K]+ 356.05224 172.3
[M+H-H2O]+ 300.08634 159.0
[M+HCOO]- 362.08728 184.6
[M+CH3COO]- 376.10293 208.6
[M+Na-2H]- 338.06375 172.1
[M]+ 317.08853 174.0
[M]- 317.08963 174.0
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

patents stripe