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

literature stripe

Patent stripe

patents stripe