CID 616673

68746-25-8

Structural Information

Molecular Formula
C13H20N2OS
SMILES
CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)N)N
InChI
InChI=1S/C13H20N2OS/c1-13(2,3)7-4-5-8-9(6-7)17-12(15)10(8)11(14)16/h7H,4-6,15H2,1-3H3,(H2,14,16)
InChIKey
LBXIAHFWOUNFCV-UHFFFAOYSA-N
Compound name
2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

15
Patents

252.12964 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.13692 158.8
[M+Na]+ 275.11886 165.3
[M-H]- 251.12236 162.1
[M+NH4]+ 270.16346 178.7
[M+K]+ 291.09280 161.6
[M+H-H2O]+ 235.12690 153.9
[M+HCOO]- 297.12784 172.9
[M+CH3COO]- 311.14349 199.1
[M+Na-2H]- 273.10431 157.8
[M]+ 252.12909 156.6
[M]- 252.13019 156.6
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