CID 3043369

55417-04-4

Structural Information

Molecular Formula
C18H32ClN5O2S
SMILES
CCOC(=O)CN(C)C1=NC(=C(C(=N1)Cl)SC)NCCN(C(C)C)C(C)C
InChI
InChI=1S/C18H32ClN5O2S/c1-8-26-14(25)11-23(6)18-21-16(19)15(27-7)17(22-18)20-9-10-24(12(2)3)13(4)5/h12-13H,8-11H2,1-7H3,(H,20,21,22)
InChIKey
QRWUFNZCAUSQBB-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-chloro-6-[2-[di(propan-2-yl)amino]ethylamino]-5-methylsulfanylpyrimidin-2-yl]-methylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.19653 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.20381 200.2
[M+Na]+ 440.18575 203.9
[M-H]- 416.18925 203.4
[M+NH4]+ 435.23035 210.1
[M+K]+ 456.15969 201.6
[M+H-H2O]+ 400.19379 191.4
[M+HCOO]- 462.19473 210.9
[M+CH3COO]- 476.21038 240.8
[M+Na-2H]- 438.17120 195.9
[M]+ 417.19598 210.1
[M]- 417.19708 210.1
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.