CID 5271423

Chembl34293

Structural Information

Molecular Formula
C21H18N4O3
SMILES
COC1=C(C=C(C=C1)C#CC2=CC=C(C=C2)C(=O)O)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C21H18N4O3/c1-28-18-9-6-14(3-2-13-4-7-15(8-5-13)20(26)27)10-16(18)11-17-12-24-21(23)25-19(17)22/h4-10,12H,11H2,1H3,(H,26,27)(H4,22,23,24,25)
InChIKey
PTAXYASOBQJNTL-UHFFFAOYSA-N
Compound name
4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

374.13788 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14516 196.5
[M+Na]+ 397.12710 205.3
[M-H]- 373.13060 198.2
[M+NH4]+ 392.17170 202.1
[M+K]+ 413.10104 197.4
[M+H-H2O]+ 357.13514 179.5
[M+HCOO]- 419.13608 209.7
[M+CH3COO]- 433.15173 224.6
[M+Na-2H]- 395.11255 195.1
[M]+ 374.13733 188.9
[M]- 374.13843 188.9
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

No patent data available for this compound.