CID 3069898

85462-87-9

Structural Information

Molecular Formula
C16H25NO4S
SMILES
CC(C)(C)NCC(COC1=C(SC2=C1CCCC2)C(=O)O)O
InChI
InChI=1S/C16H25NO4S/c1-16(2,3)17-8-10(18)9-21-13-11-6-4-5-7-12(11)22-14(13)15(19)20/h10,17-18H,4-9H2,1-3H3,(H,19,20)
InChIKey
NUTVUGLLDHQDQW-UHFFFAOYSA-N
Compound name
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.15042 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15770 177.6
[M+Na]+ 350.13964 180.8
[M-H]- 326.14314 178.2
[M+NH4]+ 345.18424 193.2
[M+K]+ 366.11358 177.9
[M+H-H2O]+ 310.14768 172.5
[M+HCOO]- 372.14862 187.6
[M+CH3COO]- 386.16427 205.4
[M+Na-2H]- 348.12509 176.3
[M]+ 327.14987 178.8
[M]- 327.15097 178.8
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.