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]+ 328.172956 180.0
[M+Na]+ 350.154898 186.7
[M-H]- 326.158404 187.0
[M+NH4]+ 345.199503 197.5
[M+K]+ 366.128838 181.4
[M+H-H2O]+ 310.162940 174.0
[M+HCOO]- 372.163881 193.2
[M+CH3COO]- 386.179531 212.5
[M+Na-2H]- 348.140346 177.7
[M]+ 327.16513142 180.0
[M]- 327.16622858 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.