CID 3043434

2,4-pyrimidinediamine, n(sup 4)-(2-(bis(1-methylethyl)amino)ethyl)-6-chloro-n(sup 2)-(4-chlorophenyl)-n(sup 2)-methyl-5-(methylthio)-, monohydrobromide

Structural Information

Molecular Formula
C20H29Cl2N5S
SMILES
CC(C)N(CCNC1=C(C(=NC(=N1)N(C)C2=CC=C(C=C2)Cl)Cl)SC)C(C)C
InChI
InChI=1S/C20H29Cl2N5S/c1-13(2)27(14(3)4)12-11-23-19-17(28-6)18(22)24-20(25-19)26(5)16-9-7-15(21)8-10-16/h7-10,13-14H,11-12H2,1-6H3,(H,23,24,25)
InChIKey
QNBHNPHHJLKRJH-UHFFFAOYSA-N
Compound name
6-chloro-2-N-(4-chlorophenyl)-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.15207 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.15935 202.6
[M+Na]+ 464.14129 208.1
[M-H]- 440.14479 208.4
[M+NH4]+ 459.18589 212.0
[M+K]+ 480.11523 202.7
[M+H-H2O]+ 424.14933 193.6
[M+HCOO]- 486.15027 209.4
[M+CH3COO]- 500.16592 243.4
[M+Na-2H]- 462.12674 199.5
[M]+ 441.15152 211.1
[M]- 441.15262 211.1
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.