CID 3046056

1-butanone, 1-benzo(b)thien-3-yl-4-(bis(1-methylethyl)amino)-, hydrobromide

Structural Information

Molecular Formula
C18H25NOS
SMILES
CC(C)N(CCCC(=O)C1=CSC2=CC=CC=C21)C(C)C
InChI
InChI=1S/C18H25NOS/c1-13(2)19(14(3)4)11-7-9-17(20)16-12-21-18-10-6-5-8-15(16)18/h5-6,8,10,12-14H,7,9,11H2,1-4H3
InChIKey
DQRMYCSMIYQODH-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.16568 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.17296 176.0
[M+Na]+ 326.15490 181.6
[M-H]- 302.15840 181.6
[M+NH4]+ 321.19950 194.8
[M+K]+ 342.12884 178.8
[M+H-H2O]+ 286.16294 169.2
[M+HCOO]- 348.16388 193.1
[M+CH3COO]- 362.17953 212.2
[M+Na-2H]- 324.14035 173.8
[M]+ 303.16513 182.3
[M]- 303.16623 182.3
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.