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 169.5
[M+Na]+ 322.10836 173.9
[M+NH4]+ 317.15296 175.4
[M+K]+ 338.08230 172.9
[M-H]- 298.11186 168.2
[M+Na-2H]- 320.09381 168.4
[M]+ 299.11859 169.6
[M]- 299.11969 169.6
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.