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 180.0
[M+Na]+ 368.05632 185.7
[M-H]- 344.05982 184.4
[M+NH4]+ 363.10092 193.5
[M+K]+ 384.03026 181.0
[M+H-H2O]+ 328.06436 173.3
[M+HCOO]- 390.06530 195.6
[M+CH3COO]- 404.08095 206.9
[M+Na-2H]- 366.04177 176.2
[M]+ 345.06655 182.3
[M]- 345.06765 182.3
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.