CID 3060335

Brn 5091576

Structural Information

Molecular Formula

C₁₅H₁₅NO₄S

SMILES

CC1=CC(=C(S1)NC(=O)C2=CC=CC=C2)C(=O)OCCO

InChI

InChI=1S/C15H15NO4S/c1-10-9-12(15(19)20-8-7-17)14(21-10)16-13(18)11-5-3-2-4-6-11/h2-6,9,17H,7-8H2,1H3,(H,16,18)

InChIKey

TWRLZPREVIRNOK-UHFFFAOYSA-N

Compound name

2-hydroxyethyl 2-benzamido-5-methylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 305.07217 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	306.079446	170.0
[M+Na]+	328.061388	176.4
[M-H]-	304.064894	175.8
[M+NH4]+	323.105993	186.1
[M+K]+	344.035328	172.8
[M+H-H2O]+	288.069430	163.1
[M+HCOO]-	350.070371	188.3
[M+CH3COO]-	364.086021	200.3
[M+Na-2H]-	326.046836	168.9
[M]+	305.07162142	173.7
[M]-	305.07271858	173.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.