CID 24832022

3-({2-[(2-amino-6-methylpyrimidin-4-yl)ethynyl]benzyl}amino)-1,3-oxazol-2(3h)-one

Structural Information

Molecular Formula
C17H15N5O2
SMILES
CC1=CC(=NC(=N1)N)C#CC2=CC=CC=C2CNN3C=COC3=O
InChI
InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)
InChIKey
ZUJWSOPIDUWELP-UHFFFAOYSA-N
Compound name
3-[[2-[2-(2-amino-6-methylpyrimidin-4-yl)ethynyl]phenyl]methylamino]-1,3-oxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

321.1226 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12988 176.6
[M+Na]+ 344.11182 187.0
[M-H]- 320.11532 179.2
[M+NH4]+ 339.15642 184.2
[M+K]+ 360.08576 180.3
[M+H-H2O]+ 304.11986 158.9
[M+HCOO]- 366.12080 192.3
[M+CH3COO]- 380.13645 184.7
[M+Na-2H]- 342.09727 178.2
[M]+ 321.12205 170.9
[M]- 321.12315 170.9
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

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