CID 3064739

Brn 5610260

Structural Information

Molecular Formula
C16H15NO5S
SMILES
CC1=C(SC(=C1C(=O)O)NC(=O)CC2=CC=CC=C2)CC(=O)O
InChI
InChI=1S/C16H15NO5S/c1-9-11(8-13(19)20)23-15(14(9)16(21)22)17-12(18)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKey
WHOHZJNRRFBXRP-UHFFFAOYSA-N
Compound name
5-(carboxymethyl)-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.0671 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07438 176.1
[M+Na]+ 356.05632 181.9
[M-H]- 332.05982 180.5
[M+NH4]+ 351.10092 190.1
[M+K]+ 372.03026 177.9
[M+H-H2O]+ 316.06436 169.5
[M+HCOO]- 378.06530 191.7
[M+CH3COO]- 392.08095 205.4
[M+Na-2H]- 354.04177 172.7
[M]+ 333.06655 178.8
[M]- 333.06765 178.8
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.