CID 16110338

Propargyl-linked, 2

Structural Information

Molecular Formula
C17H20N4O3
SMILES
CC(C#CC1=CN=C(N=C1N)N)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C17H20N4O3/c1-10(5-6-11-9-20-17(19)21-16(11)18)12-7-13(22-2)15(24-4)14(8-12)23-3/h7-10H,1-4H3,(H4,18,19,20,21)
InChIKey
SZUKDSREWMWEHD-UHFFFAOYSA-N
Compound name
5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

328.15353 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16081 179.2
[M+Na]+ 351.14275 188.4
[M-H]- 327.14625 180.1
[M+NH4]+ 346.18735 188.1
[M+K]+ 367.11669 184.1
[M+H-H2O]+ 311.15079 163.4
[M+HCOO]- 373.15173 194.1
[M+CH3COO]- 387.16738 220.0
[M+Na-2H]- 349.12820 178.4
[M]+ 328.15298 175.3
[M]- 328.15408 175.3
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