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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.