CID 16110329

Propargyl-linked, 4

Structural Information

Molecular Formula
C17H20N4O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(C#CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C17H20N4O4/c1-22-12(6-5-10-9-20-17(19)21-16(10)18)11-7-13(23-2)15(25-4)14(8-11)24-3/h7-9,12H,1-4H3,(H4,18,19,20,21)
InChIKey
NNNYFCIIRWDOAU-UHFFFAOYSA-N
Compound name
5-[3-methoxy-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

344.14847 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15575 180.9
[M+Na]+ 367.13769 189.8
[M-H]- 343.14119 181.7
[M+NH4]+ 362.18229 189.0
[M+K]+ 383.11163 186.3
[M+H-H2O]+ 327.14573 164.8
[M+HCOO]- 389.14667 195.9
[M+CH3COO]- 403.16232 222.0
[M+Na-2H]- 365.12314 180.3
[M]+ 344.14792 178.2
[M]- 344.14902 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.