CID 135480611

Schembl13754965

Structural Information

Molecular Formula
C18H17N3O2
SMILES
CC1=NOC(=C1)/C(=C/C2=NC=NC(=C2)CCC3=CC=CC=C3)/O
InChI
InChI=1S/C18H17N3O2/c1-13-9-18(23-21-13)17(22)11-16-10-15(19-12-20-16)8-7-14-5-3-2-4-6-14/h2-6,9-12,22H,7-8H2,1H3/b17-11-
InChIKey
JLQFFPBVLYQTRA-BOPFTXTBSA-N
Compound name
(Z)-1-(3-methyl-1,2-oxazol-5-yl)-2-[6-(2-phenylethyl)pyrimidin-4-yl]ethenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

307.13208 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13936 172.9
[M+Na]+ 330.12130 180.4
[M-H]- 306.12480 178.1
[M+NH4]+ 325.16590 182.8
[M+K]+ 346.09524 175.6
[M+H-H2O]+ 290.12934 162.4
[M+HCOO]- 352.13028 191.1
[M+CH3COO]- 366.14593 183.1
[M+Na-2H]- 328.10675 175.8
[M]+ 307.13153 173.9
[M]- 307.13263 173.9
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.