CID 506527

5-phenyl-3-[1-(p-tolyl)vinylamino]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C20H17NO2S
SMILES
CC1=CC=C(C=C1)C(=C)NC2=C(SC(=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C20H17NO2S/c1-13-8-10-15(11-9-13)14(2)21-17-12-18(24-19(17)20(22)23)16-6-4-3-5-7-16/h3-12,21H,2H2,1H3,(H,22,23)
InChIKey
RRDSSYXWEIJHIC-UHFFFAOYSA-N
Compound name
3-[1-(4-methylphenyl)ethenylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.098 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.10528 179.3
[M+Na]+ 358.08722 186.2
[M-H]- 334.09072 188.3
[M+NH4]+ 353.13182 194.1
[M+K]+ 374.06116 179.8
[M+H-H2O]+ 318.09526 171.8
[M+HCOO]- 380.09620 197.1
[M+CH3COO]- 394.11185 209.5
[M+Na-2H]- 356.07267 177.3
[M]+ 335.09745 180.1
[M]- 335.09855 180.1
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.