CID 3069896

85462-86-8

Structural Information

Molecular Formula
C15H23NO4S
SMILES
CC(C)(C)NCC(COC1=C(SC2=C1CCC2)C(=O)O)O
InChI
InChI=1S/C15H23NO4S/c1-15(2,3)16-7-9(17)8-20-12-10-5-4-6-11(10)21-13(12)14(18)19/h9,16-17H,4-8H2,1-3H3,(H,18,19)
InChIKey
ICDMCVXKWPEJDX-UHFFFAOYSA-N
Compound name
3-[3-(tert-butylamino)-2-hydroxypropoxy]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.13477 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14205 176.3
[M+Na]+ 336.12399 181.0
[M-H]- 312.12749 177.9
[M+NH4]+ 331.16859 194.5
[M+K]+ 352.09793 178.6
[M+H-H2O]+ 296.13203 172.2
[M+HCOO]- 358.13297 188.9
[M+CH3COO]- 372.14862 202.1
[M+Na-2H]- 334.10944 174.1
[M]+ 313.13422 179.4
[M]- 313.13532 179.4
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.