CID 135541357

Chembl228343

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CNC(=O)/C(=C/C1=NC=NC(=C1)CCC2=CC=CC=C2)/O
InChI
InChI=1S/C16H17N3O2/c1-17-16(21)15(20)10-14-9-13(18-11-19-14)8-7-12-5-3-2-4-6-12/h2-6,9-11,20H,7-8H2,1H3,(H,17,21)/b15-10-
InChIKey
HIKKWBYZWGKJOH-GDNBJRDFSA-N
Compound name
(Z)-2-hydroxy-N-methyl-3-[6-(2-phenylethyl)pyrimidin-4-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

283.13208 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 167.0
[M+Na]+ 306.12130 172.4
[M-H]- 282.12480 169.3
[M+NH4]+ 301.16590 178.6
[M+K]+ 322.09524 167.6
[M+H-H2O]+ 266.12934 157.5
[M+HCOO]- 328.13028 186.5
[M+CH3COO]- 342.14593 199.8
[M+Na-2H]- 304.10675 171.2
[M]+ 283.13153 165.6
[M]- 283.13263 165.6
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