CID 3060955

78372-20-0

Structural Information

Molecular Formula
C17H29NO2S
SMILES
CCC(C)C(C1=CC=CS1)C(=O)OCCCN(CC)CC
InChI
InChI=1S/C17H29NO2S/c1-5-14(4)16(15-10-8-13-21-15)17(19)20-12-9-11-18(6-2)7-3/h8,10,13-14,16H,5-7,9,11-12H2,1-4H3
InChIKey
SUZFXHWNBHGCLY-UHFFFAOYSA-N
Compound name
3-(diethylamino)propyl 3-methyl-2-thiophen-2-ylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1919 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19918 182.1
[M+Na]+ 334.18112 184.8
[M-H]- 310.18462 185.8
[M+NH4]+ 329.22572 199.2
[M+K]+ 350.15506 183.4
[M+H-H2O]+ 294.18916 174.5
[M+HCOO]- 356.19010 198.3
[M+CH3COO]- 370.20575 212.3
[M+Na-2H]- 332.16657 176.8
[M]+ 311.19135 188.5
[M]- 311.19245 188.5
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.