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]+ 334.074376 176.1
[M+Na]+ 356.056318 181.9
[M-H]- 332.059824 180.5
[M+NH4]+ 351.100923 190.1
[M+K]+ 372.030258 177.9
[M+H-H2O]+ 316.064360 169.5
[M+HCOO]- 378.065301 191.7
[M+CH3COO]- 392.080951 205.4
[M+Na-2H]- 354.041766 172.7
[M]+ 333.06655142 178.8
[M]- 333.06764858 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.