CID 3865055

885458-45-7

Structural Information

Molecular Formula

C₁₁H₁₅NO₂S

SMILES

C1CCC2=C(C1)C=C(S2)C(=O)NCCO

InChI

InChI=1S/C11H15NO2S/c13-6-5-12-11(14)10-7-8-3-1-2-4-9(8)15-10/h7,13H,1-6H2,(H,12,14)

InChIKey

NDIHTLBDPMZCKH-UHFFFAOYSA-N

Compound name

N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 225.08235 Da
Monoisotopic Mass: 1.8
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]+	226.089626	148.9
[M+Na]+	248.071568	154.6
[M-H]-	224.075074	151.5
[M+NH4]+	243.116173	169.5
[M+K]+	264.045508	151.3
[M+H-H2O]+	208.079610	143.7
[M+HCOO]-	270.080551	164.5
[M+CH3COO]-	284.096201	186.0
[M+Na-2H]-	246.057016	150.4
[M]+	225.08180142	148.0
[M]-	225.08289858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe