CID 403785

Nsc719261

Structural Information

Molecular Formula
C16H21N3O5S
SMILES
CCOC(=O)CCNC(=O)SC1=CC=CC=C1C(=O)NCCC(=O)N
InChI
InChI=1S/C16H21N3O5S/c1-2-24-14(21)8-10-19-16(23)25-12-6-4-3-5-11(12)15(22)18-9-7-13(17)20/h3-6H,2,7-10H2,1H3,(H2,17,20)(H,18,22)(H,19,23)
InChIKey
YDZRTEPQHPVVKZ-UHFFFAOYSA-N
Compound name
ethyl 3-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]sulfanylcarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

367.12018 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.12746 186.1
[M+Na]+ 390.10940 188.0
[M-H]- 366.11290 187.9
[M+NH4]+ 385.15400 196.9
[M+K]+ 406.08334 185.5
[M+H-H2O]+ 350.11744 177.3
[M+HCOO]- 412.11838 202.8
[M+CH3COO]- 426.13403 219.9
[M+Na-2H]- 388.09485 183.5
[M]+ 367.11963 188.9
[M]- 367.12073 188.9
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