CID 135480606

Schembl13754953

Structural Information

Molecular Formula
C16H15N5O
SMILES
C1=CC=C(C=C1)CCC2=CC(=NC=N2)/C=C(/C3=NC=NN3)\O
InChI
InChI=1S/C16H15N5O/c22-15(16-19-11-20-21-16)9-14-8-13(17-10-18-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,22H,6-7H2,(H,19,20,21)/b15-9-
InChIKey
IMZYZDXNHCYKGF-DHDCSXOGSA-N
Compound name
(Z)-2-[6-(2-phenylethyl)pyrimidin-4-yl]-1-(1H-1,2,4-triazol-5-yl)ethenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

293.12766 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13494 168.4
[M+Na]+ 316.11688 175.4
[M-H]- 292.12038 168.9
[M+NH4]+ 311.16148 176.5
[M+K]+ 332.09082 168.0
[M+H-H2O]+ 276.12492 156.8
[M+HCOO]- 338.12586 183.7
[M+CH3COO]- 352.14151 176.9
[M+Na-2H]- 314.10233 172.4
[M]+ 293.12711 165.5
[M]- 293.12821 165.5
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