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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08488 172.0
[M+Na]+ 333.06682 182.0
[M-H]- 309.07032 179.5
[M+NH4]+ 328.11142 187.6
[M+K]+ 349.04076 176.0
[M+H-H2O]+ 293.07486 164.3
[M+HCOO]- 355.07580 190.8
[M+CH3COO]- 369.09145 183.9
[M+Na-2H]- 331.05227 170.4
[M]+ 310.07705 176.0
[M]- 310.07815 176.0
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.