CID 3060953

78372-19-7

Structural Information

Molecular Formula
C16H27NO2S
SMILES
CCC(C)C(C1=CC=CS1)C(=O)OCCN(CC)CC
InChI
InChI=1S/C16H27NO2S/c1-5-13(4)15(14-9-8-12-20-14)16(18)19-11-10-17(6-2)7-3/h8-9,12-13,15H,5-7,10-11H2,1-4H3
InChIKey
KXHFEQKFZIZGOM-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 3-methyl-2-thiophen-2-ylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.17624 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.18352 177.5
[M+Na]+ 320.16546 180.7
[M-H]- 296.16896 181.5
[M+NH4]+ 315.21006 195.2
[M+K]+ 336.13940 179.6
[M+H-H2O]+ 280.17350 170.2
[M+HCOO]- 342.17444 194.1
[M+CH3COO]- 356.19009 209.3
[M+Na-2H]- 318.15091 172.8
[M]+ 297.17569 183.7
[M]- 297.17679 183.7
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.