CID 504511

Schembl12051348

Structural Information

Molecular Formula
C13H17N3O3S
SMILES
CCNC(=O)SC1=CC=CC=C1C(=O)N[C@H](C)C(=O)N
InChI
InChI=1S/C13H17N3O3S/c1-3-15-13(19)20-10-7-5-4-6-9(10)12(18)16-8(2)11(14)17/h4-8H,3H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)/t8-/m1/s1
InChIKey
AREBMNXGNSDSPF-MRVPVSSYSA-N
Compound name
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-ethylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

295.09906 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.10634 168.8
[M+Na]+ 318.08828 172.1
[M-H]- 294.09178 171.2
[M+NH4]+ 313.13288 182.8
[M+K]+ 334.06222 169.5
[M+H-H2O]+ 278.09632 160.9
[M+HCOO]- 340.09726 185.8
[M+CH3COO]- 354.11291 208.0
[M+Na-2H]- 316.07373 167.0
[M]+ 295.09851 168.6
[M]- 295.09961 168.6
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.