CID 29663

19565-14-1

Structural Information

Molecular Formula
C20H29ClN8O2
SMILES
CCN(CCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl
InChI
InChI=1S/C20H29ClN8O2/c1-3-29(13-10-21)12-5-11-24-18-16(17(22)25-20(23)26-18)28-27-15-8-6-14(7-9-15)19(30)31-4-2/h6-9H,3-5,10-13H2,1-2H3,(H5,22,23,24,25,26)
InChIKey
IELXYEIJUKJCGE-UHFFFAOYSA-N
Compound name
ethyl 4-[[2,4-diamino-6-[3-[2-chloroethyl(ethyl)amino]propylamino]pyrimidin-5-yl]diazenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.2102 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.21748 209.9
[M+Na]+ 471.19942 214.1
[M-H]- 447.20292 216.7
[M+NH4]+ 466.24402 217.0
[M+K]+ 487.17336 210.6
[M+H-H2O]+ 431.20746 198.0
[M+HCOO]- 493.20840 233.1
[M+CH3COO]- 507.22405 253.3
[M+Na-2H]- 469.18487 211.8
[M]+ 448.20965 215.2
[M]- 448.21075 215.2
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.