CID 16110337

Propargyl-linked, 5

Structural Information

Molecular Formula
C17H20N4O3
SMILES
CC1=C(C(=NC(=N1)N)N)C#CCC2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)
InChIKey
WJIMEKODTQDGFJ-UHFFFAOYSA-N
Compound name
6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

328.15353 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16081 178.6
[M+Na]+ 351.14275 188.9
[M-H]- 327.14625 179.8
[M+NH4]+ 346.18735 187.8
[M+K]+ 367.11669 184.2
[M+H-H2O]+ 311.15079 163.0
[M+HCOO]- 373.15173 194.4
[M+CH3COO]- 387.16738 220.4
[M+Na-2H]- 349.12820 178.3
[M]+ 328.15298 175.6
[M]- 328.15408 175.6
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