CID 4293149

892154-93-7

Structural Information

Molecular Formula
C17H21NOS
SMILES
CCC(C)C1=CC=C(C=C1)NCCC(=O)C2=CC=CS2
InChI
InChI=1S/C17H21NOS/c1-3-13(2)14-6-8-15(9-7-14)18-11-10-16(19)17-5-4-12-20-17/h4-9,12-13,18H,3,10-11H2,1-2H3
InChIKey
BDYZXRCLAMQYHQ-UHFFFAOYSA-N
Compound name
3-(4-butan-2-ylanilino)-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.1344 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.14168 169.8
[M+Na]+ 310.12362 175.2
[M-H]- 286.12712 176.3
[M+NH4]+ 305.16822 187.4
[M+K]+ 326.09756 170.8
[M+H-H2O]+ 270.13166 162.5
[M+HCOO]- 332.13260 188.2
[M+CH3COO]- 346.14825 203.4
[M+Na-2H]- 308.10907 168.3
[M]+ 287.13385 172.3
[M]- 287.13495 172.3
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.