CID 2824531

Maybridge4_002590

Structural Information

Molecular Formula
C16H16N2O
SMILES
C1CN(N=C1C=CC2=CC=CO2)CC3=CC=CC=C3
InChI
InChI=1S/C16H16N2O/c1-2-5-14(6-3-1)13-18-11-10-15(17-18)8-9-16-7-4-12-19-16/h1-9,12H,10-11,13H2
InChIKey
TZJJEWQIWXRFAJ-UHFFFAOYSA-N
Compound name
2-benzyl-5-[2-(furan-2-yl)ethenyl]-3,4-dihydropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

252.12627 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.133546 157.5
[M+Na]+ 275.115488 164.7
[M-H]- 251.118994 165.1
[M+NH4]+ 270.160093 173.6
[M+K]+ 291.089428 161.2
[M+H-H2O]+ 235.123530 148.7
[M+HCOO]- 297.124471 179.6
[M+CH3COO]- 311.140121 169.7
[M+Na-2H]- 273.100936 160.0
[M]+ 252.12572142 157.5
[M]- 252.12681858 157.5
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

No patent data available for this compound.