CID 4092098

Ethyl 2-amino-6-tert-butyl-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C15H19NO2S
SMILES
CCOC(=O)C1=C(SC2=C1C=CC(=C2)C(C)(C)C)N
InChI
InChI=1S/C15H19NO2S/c1-5-18-14(17)12-10-7-6-9(15(2,3)4)8-11(10)19-13(12)16/h6-8H,5,16H2,1-4H3
InChIKey
UMOCWXQHQHHUTC-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6-tert-butyl-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

277.11365 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12093 165.3
[M+Na]+ 300.10287 174.9
[M-H]- 276.10637 170.4
[M+NH4]+ 295.14747 185.3
[M+K]+ 316.07681 171.1
[M+H-H2O]+ 260.11091 160.1
[M+HCOO]- 322.11185 183.1
[M+CH3COO]- 336.12750 201.0
[M+Na-2H]- 298.08832 166.4
[M]+ 277.11310 171.1
[M]- 277.11420 171.1
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

patents stripe