CID 55219

84245-04-5

Structural Information

Molecular Formula
C16H23NO2S
SMILES
CCN(CC)CCOC(=O)C1(CC1)SC2=CC=CC=C2
InChI
InChI=1S/C16H23NO2S/c1-3-17(4-2)12-13-19-15(18)16(10-11-16)20-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
InChIKey
MYLMAADHWAWAQC-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 1-phenylsulfanylcyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.14496 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.15224 164.9
[M+Na]+ 316.13418 170.9
[M-H]- 292.13768 172.7
[M+NH4]+ 311.17878 178.1
[M+K]+ 332.10812 168.9
[M+H-H2O]+ 276.14222 157.8
[M+HCOO]- 338.14316 183.3
[M+CH3COO]- 352.15881 207.8
[M+Na-2H]- 314.11963 167.2
[M]+ 293.14441 172.7
[M]- 293.14551 172.7
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.