CID 48938

Brn 3308608

Structural Information

Molecular Formula
C16H25NO2S
SMILES
CCCSC1=CC=CC=C1C(=O)OCCN(CC)CC
InChI
InChI=1S/C16H25NO2S/c1-4-13-20-15-10-8-7-9-14(15)16(18)19-12-11-17(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3
InChIKey
DPGQOHPORFQQRU-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-propylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1606 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16788 172.0
[M+Na]+ 318.14982 176.5
[M-H]- 294.15332 176.1
[M+NH4]+ 313.19442 188.3
[M+K]+ 334.12376 174.1
[M+H-H2O]+ 278.15786 164.2
[M+HCOO]- 340.15880 189.9
[M+CH3COO]- 354.17445 208.8
[M+Na-2H]- 316.13527 171.2
[M]+ 295.16005 178.9
[M]- 295.16115 178.9
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.