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]+ 336.13765 179.8
[M+Na]+ 358.11959 185.6
[M-H]- 334.12309 185.9
[M+NH4]+ 353.16419 192.0
[M+K]+ 374.09353 184.7
[M+H-H2O]+ 318.12763 170.7
[M+HCOO]- 380.12857 196.2
[M+CH3COO]- 394.14422 212.5
[M+Na-2H]- 356.10504 179.1
[M]+ 335.12982 187.3
[M]- 335.13092 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.