CID 25373

10554-09-3

Structural Information

Molecular Formula
C22H25ClN8O2
SMILES
CCOC(=O)C1=CC=C(C=C1)N=NC2=C(N=C(N=C2NCC(CNC3=CC=CC=C3)Cl)N)N
InChI
InChI=1S/C22H25ClN8O2/c1-2-33-21(32)14-8-10-17(11-9-14)30-31-18-19(24)28-22(25)29-20(18)27-13-15(23)12-26-16-6-4-3-5-7-16/h3-11,15,26H,2,12-13H2,1H3,(H5,24,25,27,28,29)
InChIKey
ZQZCVHUCUREKEP-UHFFFAOYSA-N
Compound name
ethyl 4-[[2,4-diamino-6-[(3-anilino-2-chloropropyl)amino]pyrimidin-5-yl]diazenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.1789 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.18618 210.7
[M+Na]+ 491.16812 214.8
[M-H]- 467.17162 219.3
[M+NH4]+ 486.21272 215.6
[M+K]+ 507.14206 209.8
[M+H-H2O]+ 451.17616 198.2
[M+HCOO]- 513.17710 233.0
[M+CH3COO]- 527.19275 253.0
[M+Na-2H]- 489.15357 214.4
[M]+ 468.17835 212.8
[M]- 468.17945 212.8
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.