CID 6447862

Brn 5616194

Structural Information

Molecular Formula
C17H15NO5S
SMILES
CC1=C(SC(=C1C(=O)O)NC(=O)/C=C/C2=CC=CC=C2)CC(=O)O
InChI
InChI=1S/C17H15NO5S/c1-10-12(9-14(20)21)24-16(15(10)17(22)23)18-13(19)8-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,19)(H,20,21)(H,22,23)/b8-7+
InChIKey
YDHHQDSXFVCFLL-BQYQJAHWSA-N
Compound name
5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0671 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07438 180.5
[M+Na]+ 368.05632 188.4
[M+NH4]+ 363.10092 184.9
[M+K]+ 384.03026 184.6
[M-H]- 344.05982 180.7
[M+Na-2H]- 366.04177 183.0
[M]+ 345.06655 181.6
[M]- 345.06765 181.6
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.