CID 3046054

1-butanone, 1-benzo(b)thien-3-yl-4-(dipropylamino)-, hydrobromide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.16568 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.17296 175.2
[M+Na]+ 326.15490 181.6
[M-H]- 302.15840 180.7
[M+NH4]+ 321.19950 194.3
[M+K]+ 342.12884 177.6
[M+H-H2O]+ 286.16294 168.1
[M+HCOO]- 348.16388 194.5
[M+CH3COO]- 362.17953 210.5
[M+Na-2H]- 324.14035 175.2
[M]+ 303.16513 182.7
[M]- 303.16623 182.7
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.