CID 3053189

1-propanone, 3-(diethylamino)-1-(4-(ethylthio)phenyl)-2-methyl-, (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]+ 280.172956 168.4
[M+Na]+ 302.154898 172.7
[M-H]- 278.158404 172.6
[M+NH4]+ 297.199503 185.3
[M+K]+ 318.128838 170.2
[M+H-H2O]+ 262.162940 160.9
[M+HCOO]- 324.163881 185.0
[M+CH3COO]- 338.179531 208.4
[M+Na-2H]- 300.140346 166.4
[M]+ 279.16513142 173.3
[M]- 279.16622858 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.