CID 4868424

793678-86-1

Structural Information

Molecular Formula
C20H25NO2S
SMILES
CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)C3=CC=C(C=C3)OC)N
InChI
InChI=1S/C20H25NO2S/c1-20(2,3)13-7-10-15-16(11-13)24-19(21)17(15)18(22)12-5-8-14(23-4)9-6-12/h5-6,8-9,13H,7,10-11,21H2,1-4H3
InChIKey
YENGKNWKJZXNQQ-UHFFFAOYSA-N
Compound name
(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1606 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16788 182.5
[M+Na]+ 366.14982 192.9
[M+NH4]+ 361.19442 190.9
[M+K]+ 382.12376 186.4
[M-H]- 342.15332 186.5
[M+Na-2H]- 364.13527 187.0
[M]+ 343.16005 185.6
[M]- 343.16115 185.6
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.