CID 2790920

Methyl 2-amino-6-(tert-butyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

Structural Information

Molecular Formula
C14H21NO2S
SMILES
CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)OC)N
InChI
InChI=1S/C14H21NO2S/c1-14(2,3)8-5-6-9-10(7-8)18-12(15)11(9)13(16)17-4/h8H,5-7,15H2,1-4H3
InChIKey
BYFPSGIBNPFZOY-UHFFFAOYSA-N
Compound name
methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

21
Patents

267.1293 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.136576 163.3
[M+Na]+ 290.118518 170.2
[M-H]- 266.122024 167.2
[M+NH4]+ 285.163123 183.4
[M+K]+ 306.092458 167.3
[M+H-H2O]+ 250.126560 158.6
[M+HCOO]- 312.127501 177.1
[M+CH3COO]- 326.143151 199.0
[M+Na-2H]- 288.103966 162.4
[M]+ 267.12875142 164.6
[M]- 267.12984858 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe