CID 135480605

Schembl13754955

Structural Information

Molecular Formula
C15H14N6O
SMILES
C1=CC=C(C=C1)CCC2=CC(=NC=N2)/C=C(/C3=NNN=N3)\O
InChI
InChI=1S/C15H14N6O/c22-14(15-18-20-21-19-15)9-13-8-12(16-10-17-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,22H,6-7H2,(H,18,19,20,21)/b14-9-
InChIKey
PVGHAQYHDKBSFK-ZROIWOOFSA-N
Compound name
(Z)-2-[6-(2-phenylethyl)pyrimidin-4-yl]-1-(2H-tetrazol-5-yl)ethenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

294.1229 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.13018 168.4
[M+Na]+ 317.11212 175.8
[M-H]- 293.11562 167.8
[M+NH4]+ 312.15672 175.0
[M+K]+ 333.08606 168.3
[M+H-H2O]+ 277.12016 156.3
[M+HCOO]- 339.12110 182.6
[M+CH3COO]- 353.13675 176.5
[M+Na-2H]- 315.09757 172.8
[M]+ 294.12235 165.6
[M]- 294.12345 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