CID 5495620

Schembl12051351

Structural Information

Molecular Formula
C15H19N3O5S
SMILES
CCOC(=O)CNC(=O)SC1=CC=CC=C1C(=O)N[C@@H](C)C(=O)N
InChI
InChI=1S/C15H19N3O5S/c1-3-23-12(19)8-17-15(22)24-11-7-5-4-6-10(11)14(21)18-9(2)13(16)20/h4-7,9H,3,8H2,1-2H3,(H2,16,20)(H,17,22)(H,18,21)/t9-/m0/s1
InChIKey
UOQJECXQLVULCZ-VIFPVBQESA-N
Compound name
ethyl 2-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl]sulfanylcarbonylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

353.10455 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.11183 182.4
[M+Na]+ 376.09377 184.4
[M-H]- 352.09727 184.4
[M+NH4]+ 371.13837 193.7
[M+K]+ 392.06771 182.8
[M+H-H2O]+ 336.10181 173.9
[M+HCOO]- 398.10275 198.4
[M+CH3COO]- 412.11840 218.0
[M+Na-2H]- 374.07922 179.1
[M]+ 353.10400 184.3
[M]- 353.10510 184.3
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