CID 2554530

956505-56-9

Structural Information

Molecular Formula

C₁₇H₁₄N₂O₂S

SMILES

C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CS3)/C=C/C(=O)O

InChI

InChI=1S/C17H14N2O2S/c20-16(21)9-8-14-12-19(11-13-5-2-1-3-6-13)18-17(14)15-7-4-10-22-15/h1-10,12H,11H2,(H,20,21)/b9-8+

InChIKey

QPXDCSBPVLLSLU-CMDGGOBGSA-N

Compound name

(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 310.0776 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.084876	172.0
[M+Na]+	333.066818	182.0
[M-H]-	309.070324	179.5
[M+NH4]+	328.111423	187.6
[M+K]+	349.040758	176.0
[M+H-H2O]+	293.074860	164.3
[M+HCOO]-	355.075801	190.8
[M+CH3COO]-	369.091451	183.9
[M+Na-2H]-	331.052266	170.4
[M]+	310.07705142	176.0
[M]-	310.07814858	176.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.