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]+ 280.07503 163.0
[M+Na]+ 302.05697 169.9
[M-H]- 278.06047 167.4
[M+NH4]+ 297.10157 178.3
[M+K]+ 318.03091 166.9
[M+H-H2O]+ 262.06501 155.2
[M+HCOO]- 324.06595 178.5
[M+CH3COO]- 338.08160 195.7
[M+Na-2H]- 300.04242 161.8
[M]+ 279.06720 163.5
[M]- 279.06830 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.