CID 3043377

55417-08-8

Structural Information

Molecular Formula
C20H30ClN5O2S
SMILES
CCN(CC)CCNC1=C(C(=NC(=N1)N(C)C2=CC(=C(C=C2)OC)OC)Cl)SC
InChI
InChI=1S/C20H30ClN5O2S/c1-7-26(8-2)12-11-22-19-17(29-6)18(21)23-20(24-19)25(3)14-9-10-15(27-4)16(13-14)28-5/h9-10,13H,7-8,11-12H2,1-6H3,(H,22,23,24)
InChIKey
IFFONQBLLGXUHQ-UHFFFAOYSA-N
Compound name
6-chloro-4-N-[2-(diethylamino)ethyl]-2-N-(3,4-dimethoxyphenyl)-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.18088 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.18816 205.3
[M+Na]+ 462.17010 211.6
[M-H]- 438.17360 211.9
[M+NH4]+ 457.21470 214.5
[M+K]+ 478.14404 207.3
[M+H-H2O]+ 422.17814 195.0
[M+HCOO]- 484.17908 219.4
[M+CH3COO]- 498.19473 243.5
[M+Na-2H]- 460.15555 204.3
[M]+ 439.18033 216.6
[M]- 439.18143 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.