CID 3046122

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

Structural Information

Molecular Formula
C18H24N4O4S
SMILES
CC(C(=O)NCC(=O)OCCN(C)C)SCC1=NC(=NO1)C2=CC=CC=C2
InChI
InChI=1S/C18H24N4O4S/c1-13(18(24)19-11-16(23)25-10-9-22(2)3)27-12-15-20-17(21-26-15)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,19,24)
InChIKey
NVTNFAHBQHBZNN-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

392.15182 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15910 194.8
[M+Na]+ 415.14104 198.4
[M-H]- 391.14454 200.6
[M+NH4]+ 410.18564 203.9
[M+K]+ 431.11498 197.6
[M+H-H2O]+ 375.14908 185.0
[M+HCOO]- 437.15002 210.8
[M+CH3COO]- 451.16567 225.0
[M+Na-2H]- 413.12649 193.2
[M]+ 392.15127 202.3
[M]- 392.15237 202.3
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

patents stripe