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

23
References

53
Patents

339.15176 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.159036 177.3
[M+Na]+ 362.140978 184.2
[M-H]- 338.144484 183.5
[M+NH4]+ 357.185583 188.5
[M+K]+ 378.114918 177.6
[M+H-H2O]+ 322.149020 167.0
[M+HCOO]- 384.149961 194.9
[M+CH3COO]- 398.165611 187.0
[M+Na-2H]- 360.126426 179.4
[M]+ 339.15121142 178.8
[M]- 339.15230858 178.8
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