CID 4868423

6-tert-butyl-3-(3,5-dimethoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

Structural Information

Molecular Formula
C21H27NO3S
SMILES
CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)C3=CC(=CC(=C3)OC)OC)N
InChI
InChI=1S/C21H27NO3S/c1-21(2,3)13-6-7-16-17(10-13)26-20(22)18(16)19(23)12-8-14(24-4)11-15(9-12)25-5/h8-9,11,13H,6-7,10,22H2,1-5H3
InChIKey
KBPZMHOZVWHWGG-UHFFFAOYSA-N
Compound name
(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3,5-dimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.17117 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.17845 191.0
[M+Na]+ 396.16039 197.5
[M-H]- 372.16389 198.1
[M+NH4]+ 391.20499 206.6
[M+K]+ 412.13433 193.5
[M+H-H2O]+ 356.16843 184.8
[M+HCOO]- 418.16937 204.2
[M+CH3COO]- 432.18502 221.0
[M+Na-2H]- 394.14584 188.2
[M]+ 373.17062 194.6
[M]- 373.17172 194.6
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.