CID 4961586

793716-16-2

Structural Information

Molecular Formula
C20H25NOS
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(SC3=C2CCC(C3)C(C)(C)C)N
InChI
InChI=1S/C20H25NOS/c1-12-5-7-13(8-6-12)18(22)17-15-10-9-14(20(2,3)4)11-16(15)23-19(17)21/h5-8,14H,9-11,21H2,1-4H3
InChIKey
KPVAMJRCFGIMAY-UHFFFAOYSA-N
Compound name
(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.16568 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17296 180.0
[M+Na]+ 350.15490 186.7
[M-H]- 326.15840 187.0
[M+NH4]+ 345.19950 197.5
[M+K]+ 366.12884 181.4
[M+H-H2O]+ 310.16294 174.0
[M+HCOO]- 372.16388 193.2
[M+CH3COO]- 386.17953 212.5
[M+Na-2H]- 348.14035 177.7
[M]+ 327.16513 180.0
[M]- 327.16623 180.0
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.