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

literature stripe

Patent stripe

patents stripe