CID 3051055

Brn 0686027

Structural Information

Molecular Formula
C12H13N3O3S
SMILES
COC(=O)N1CCN(C1=S)C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C12H13N3O3S/c1-18-12(17)15-8-7-14(11(15)19)10(16)13-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,16)
InChIKey
DHHFMHUUOLMCCS-UHFFFAOYSA-N
Compound name
methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.06775 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.075026 163.0
[M+Na]+ 302.056968 169.9
[M-H]- 278.060474 167.4
[M+NH4]+ 297.101573 178.3
[M+K]+ 318.030908 166.9
[M+H-H2O]+ 262.065010 155.2
[M+HCOO]- 324.065951 178.5
[M+CH3COO]- 338.081601 195.7
[M+Na-2H]- 300.042416 161.8
[M]+ 279.06720142 163.5
[M]- 279.06829858 163.5
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.