CID 3043352

2,4-pyrimidinediamine, 6-chloro-n(sup 4)-(2-(diethylamino)ethyl)-n(sup 2),n(sup 2)-diethyl-5-(methylthio)-, dihydrobromide

Structural Information

Molecular Formula
C15H28ClN5S
SMILES
CCN(CC)CCNC1=C(C(=NC(=N1)N(CC)CC)Cl)SC
InChI
InChI=1S/C15H28ClN5S/c1-6-20(7-2)11-10-17-14-12(22-5)13(16)18-15(19-14)21(8-3)9-4/h6-11H2,1-5H3,(H,17,18,19)
InChIKey
ZMMMVCQGNKKXNZ-UHFFFAOYSA-N
Compound name
6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

345.17538 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.18266 182.9
[M+Na]+ 368.16460 188.8
[M-H]- 344.16810 186.2
[M+NH4]+ 363.20920 196.1
[M+K]+ 384.13854 184.8
[M+H-H2O]+ 328.17264 174.1
[M+HCOO]- 390.17358 196.7
[M+CH3COO]- 404.18923 226.9
[M+Na-2H]- 366.15005 182.4
[M]+ 345.17483 191.2
[M]- 345.17593 191.2
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.