CID 49089

Brn 3350074

Structural Information

Molecular Formula
C19H31NO2S
SMILES
CCCCN(CCCC)CCOC(=O)C1=CC=CC=C1SCC
InChI
InChI=1S/C19H31NO2S/c1-4-7-13-20(14-8-5-2)15-16-22-19(21)17-11-9-10-12-18(17)23-6-3/h9-12H,4-8,13-16H2,1-3H3
InChIKey
JTONJFVSNBYBSC-UHFFFAOYSA-N
Compound name
2-(dibutylamino)ethyl 2-ethylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.20755 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.21483 185.3
[M+Na]+ 360.19677 188.5
[M-H]- 336.20027 188.8
[M+NH4]+ 355.24137 199.9
[M+K]+ 376.17071 185.3
[M+H-H2O]+ 320.20481 176.9
[M+HCOO]- 382.20575 202.2
[M+CH3COO]- 396.22140 217.7
[M+Na-2H]- 358.18222 183.0
[M]+ 337.20700 193.2
[M]- 337.20810 193.2
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.