CID 3069889

85462-73-3

Structural Information

Molecular Formula

C₁₄H₂₁NO₄S

SMILES

CC(C)NCC(COC1=C(SC2=C1CCC2)C(=O)O)O

InChI

InChI=1S/C14H21NO4S/c1-8(2)15-6-9(16)7-19-12-10-4-3-5-11(10)20-13(12)14(17)18/h8-9,15-16H,3-7H2,1-2H3,(H,17,18)

InChIKey

KMTYABDECRVSOF-UHFFFAOYSA-N

Compound name

3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 299.11914 Da
Monoisotopic Mass: -0.4
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]+	300.126416	171.6
[M+Na]+	322.108358	176.1
[M-H]-	298.111864	173.2
[M+NH4]+	317.152963	190.1
[M+K]+	338.082298	173.8
[M+H-H2O]+	282.116400	167.0
[M+HCOO]-	344.117341	185.0
[M+CH3COO]-	358.132991	200.4
[M+Na-2H]-	320.093806	167.6
[M]+	299.11859142	174.3
[M]-	299.11968858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.