CID 2727799

Ccg-248558

Structural Information

Molecular Formula
C9H13N3O2S
SMILES
CCCNC(=O)NNC(=O)C1=CC=CS1
InChI
InChI=1S/C9H13N3O2S/c1-2-5-10-9(14)12-11-8(13)7-4-3-6-15-7/h3-4,6H,2,5H2,1H3,(H,11,13)(H2,10,12,14)
InChIKey
NXKLNOGCVXHADG-UHFFFAOYSA-N
Compound name
1-propyl-3-(thiophene-2-carbonylamino)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

227.07285 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.080126 150.7
[M+Na]+ 250.062068 155.6
[M-H]- 226.065574 154.1
[M+NH4]+ 245.106673 169.8
[M+K]+ 266.036008 153.4
[M+H-H2O]+ 210.070110 143.5
[M+HCOO]- 272.071051 172.2
[M+CH3COO]- 286.086701 191.4
[M+Na-2H]- 248.047516 152.4
[M]+ 227.07230142 150.9
[M]- 227.07339858 150.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.