CID 71304818

1262770-73-9

Structural Information

Molecular Formula
C18H21N5S
SMILES
CC(C)CNC1=NC(=NC=C1)NCC2=CSC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C18H21N5S/c1-13(2)10-20-16-8-9-19-18(23-16)21-11-15-12-24-17(22-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,19,20,21,23)
InChIKey
DGRJOOOHPBSAHD-UHFFFAOYSA-N
Compound name
4-N-(2-methylpropyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

45
Patents

339.15176 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15904 178.0
[M+Na]+ 362.14098 190.8
[M+NH4]+ 357.18558 185.6
[M+K]+ 378.11492 182.9
[M-H]- 338.14448 184.0
[M+Na-2H]- 360.12643 187.7
[M]+ 339.15121 181.9
[M]- 339.15231 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe