CID 48939

Brn 3341907

Structural Information

Molecular Formula
C17H27NO2S
SMILES
CCCSC1=CC=CC(=C1)C(=O)OCCCN(CC)CC
InChI
InChI=1S/C17H27NO2S/c1-4-13-21-16-10-7-9-15(14-16)17(19)20-12-8-11-18(5-2)6-3/h7,9-10,14H,4-6,8,11-13H2,1-3H3
InChIKey
KWNMJCJSHOJOOT-UHFFFAOYSA-N
Compound name
3-(diethylamino)propyl 3-propylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.17624 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.18352 176.5
[M+Na]+ 332.16546 180.6
[M-H]- 308.16896 180.4
[M+NH4]+ 327.21006 192.2
[M+K]+ 348.13940 177.8
[M+H-H2O]+ 292.17350 168.4
[M+HCOO]- 354.17444 194.0
[M+CH3COO]- 368.19009 211.8
[M+Na-2H]- 330.15091 175.2
[M]+ 309.17569 183.7
[M]- 309.17679 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.