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 172.8
[M+Na]+ 336.12399 175.8
[M-H]- 312.12749 173.4
[M+NH4]+ 331.16859 188.7
[M+K]+ 352.09793 173.1
[M+H-H2O]+ 296.13203 167.3
[M+HCOO]- 358.13297 183.7
[M+CH3COO]- 372.14862 203.6
[M+Na-2H]- 334.10944 169.7
[M]+ 313.13422 173.6
[M]- 313.13532 173.6
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.