CID 3043371

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

Structural Information

Molecular Formula
C17H32ClN5S
SMILES
CCN(CC)C1=NC(=C(C(=N1)Cl)SC)NCCN(C(C)C)C(C)C
InChI
InChI=1S/C17H32ClN5S/c1-8-22(9-2)17-20-15(18)14(24-7)16(21-17)19-10-11-23(12(3)4)13(5)6/h12-13H,8-11H2,1-7H3,(H,19,20,21)
InChIKey
ZTOMUGWQAPRZHF-UHFFFAOYSA-N
Compound name
6-chloro-4-N-[2-[di(propan-2-yl)amino]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

373.2067 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.21398 191.5
[M+Na]+ 396.19592 195.9
[M-H]- 372.19942 194.6
[M+NH4]+ 391.24052 203.4
[M+K]+ 412.16986 192.6
[M+H-H2O]+ 356.20396 182.7
[M+HCOO]- 418.20490 202.7
[M+CH3COO]- 432.22055 234.4
[M+Na-2H]- 394.18137 188.1
[M]+ 373.20615 199.5
[M]- 373.20725 199.5
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

patents stripe