CID 3069894

85462-85-7

Structural Information

Molecular Formula
C15H23NO4S
SMILES
CC(C)NCC(COC1=C(SC2=C1CCCC2)C(=O)O)O
InChI
InChI=1S/C15H23NO4S/c1-9(2)16-7-10(17)8-20-13-11-5-3-4-6-12(11)21-14(13)15(18)19/h9-10,16-17H,3-8H2,1-2H3,(H,18,19)
InChIKey
FJTJRLFFMJWHQD-UHFFFAOYSA-N
Compound name
3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.13477 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14205 171.6
[M+Na]+ 336.12399 176.9
[M+NH4]+ 331.16859 177.7
[M+K]+ 352.09793 173.7
[M-H]- 312.12749 170.9
[M+Na-2H]- 334.10944 171.3
[M]+ 313.13422 172.0
[M]- 313.13532 172.0
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.