CID 3046117

Dimethylaminoethyl 2-(s-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thiopropionate hydrochloride

Structural Information

Molecular Formula
C16H21N3O3S
SMILES
CC(C(=O)OCCN(C)C)SCC1=NC(=NO1)C2=CC=CC=C2
InChI
InChI=1S/C16H21N3O3S/c1-12(16(20)21-10-9-19(2)3)23-11-14-17-15(18-22-14)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKey
CFDOVARSWALHMV-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

335.13037 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.137646 179.8
[M+Na]+ 358.119588 185.6
[M-H]- 334.123094 185.9
[M+NH4]+ 353.164193 192.0
[M+K]+ 374.093528 184.7
[M+H-H2O]+ 318.127630 170.7
[M+HCOO]- 380.128571 196.2
[M+CH3COO]- 394.144221 212.5
[M+Na-2H]- 356.105036 179.1
[M]+ 335.12982142 187.3
[M]- 335.13091858 187.3
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.