CID 16110323

Propargyl-linked, 1

Structural Information

Molecular Formula
C16H18N4O3
SMILES
COC1=CC(=CC(=C1OC)OC)CC#CC2=CN=C(N=C2N)N
InChI
InChI=1S/C16H18N4O3/c1-21-12-7-10(8-13(22-2)14(12)23-3)5-4-6-11-9-19-16(18)20-15(11)17/h7-9H,5H2,1-3H3,(H4,17,18,19,20)
InChIKey
WIXBZQPHDDQZMI-UHFFFAOYSA-N
Compound name
5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

314.13788 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.14516 174.3
[M+Na]+ 337.12710 184.1
[M-H]- 313.13060 175.2
[M+NH4]+ 332.17170 183.7
[M+K]+ 353.10104 179.5
[M+H-H2O]+ 297.13514 158.5
[M+HCOO]- 359.13608 190.3
[M+CH3COO]- 373.15173 216.5
[M+Na-2H]- 335.11255 175.1
[M]+ 314.13733 170.6
[M]- 314.13843 170.6
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