CID 487328

2-({[5-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-chlorophenyl]diazenyl}phenylamino)ethyl acetate

Structural Information

Molecular Formula
C22H24ClN7O2
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)N=NN(CCOC(=O)C)C3=CC=CC=C3
InChI
InChI=1S/C22H24ClN7O2/c1-3-18-20(21(24)27-22(25)26-18)15-9-10-17(23)19(13-15)28-29-30(11-12-32-14(2)31)16-7-5-4-6-8-16/h4-10,13H,3,11-12H2,1-2H3,(H4,24,25,26,27)
InChIKey
RAAFAGVWEBBPTL-UHFFFAOYSA-N
Compound name
2-(N-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]anilino)ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.168 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.17528 211.8
[M+Na]+ 476.15722 218.1
[M-H]- 452.16072 222.0
[M+NH4]+ 471.20182 218.6
[M+K]+ 492.13116 213.4
[M+H-H2O]+ 436.16526 199.2
[M+HCOO]- 498.16620 234.4
[M+CH3COO]- 512.18185 251.0
[M+Na-2H]- 474.14267 214.0
[M]+ 453.16745 216.6
[M]- 453.16855 216.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.