CID 3053189

3-(diethylamino)-1-(4-(ethylthio)phenyl)-2-methyl-1-propanone (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C16H25NOS
SMILES
CCN(CC)CC(C)C(=O)C1=CC=C(C=C1)SCC
InChI
InChI=1S/C16H25NOS/c1-5-17(6-2)12-13(4)16(18)14-8-10-15(11-9-14)19-7-3/h8-11,13H,5-7,12H2,1-4H3
InChIKey
SRNBNJXPFKZKBZ-UHFFFAOYSA-N
Compound name
3-(diethylamino)-1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.16568 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.17296 168.4
[M+Na]+ 302.15490 172.7
[M-H]- 278.15840 172.6
[M+NH4]+ 297.19950 185.3
[M+K]+ 318.12884 170.2
[M+H-H2O]+ 262.16294 160.9
[M+HCOO]- 324.16388 185.0
[M+CH3COO]- 338.17953 208.4
[M+Na-2H]- 300.14035 166.4
[M]+ 279.16513 173.3
[M]- 279.16623 173.3
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.