CID 3043375

2,4-pyrimidinediamine, 6-chloro-n(sup 4)-(2-(diethylamino)ethyl)-n(sup 2)-methyl-n(sup 2)-(4-methylphenyl)-5-(methylthio)-, monohydrobromide

Structural Information

Molecular Formula
C19H28ClN5S
SMILES
CCN(CC)CCNC1=C(C(=NC(=N1)N(C)C2=CC=C(C=C2)C)Cl)SC
InChI
InChI=1S/C19H28ClN5S/c1-6-25(7-2)13-12-21-18-16(26-5)17(20)22-19(23-18)24(4)15-10-8-14(3)9-11-15/h8-11H,6-7,12-13H2,1-5H3,(H,21,22,23)
InChIKey
PINWGCIMQPZOSW-UHFFFAOYSA-N
Compound name
6-chloro-4-N-[2-(diethylamino)ethyl]-2-N-methyl-2-N-(4-methylphenyl)-5-methylsulfanylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.17538 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.18266 194.9
[M+Na]+ 416.16460 201.4
[M-H]- 392.16810 201.3
[M+NH4]+ 411.20920 205.9
[M+K]+ 432.13854 195.8
[M+H-H2O]+ 376.17264 184.8
[M+HCOO]- 438.17358 208.9
[M+CH3COO]- 452.18923 235.3
[M+Na-2H]- 414.15005 194.6
[M]+ 393.17483 202.8
[M]- 393.17593 202.8
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.