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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12642 171.6
[M+Na]+ 322.10836 176.1
[M-H]- 298.11186 173.2
[M+NH4]+ 317.15296 190.1
[M+K]+ 338.08230 173.8
[M+H-H2O]+ 282.11640 167.0
[M+HCOO]- 344.11734 185.0
[M+CH3COO]- 358.13299 200.4
[M+Na-2H]- 320.09381 167.6
[M]+ 299.11859 174.3
[M]- 299.11969 174.3
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.