CID 2736338

Ethyl 2-sulfanyl-1h-imidazole-4-carboxylate

Structural Information

Molecular Formula
C6H8N2O2S
SMILES
CCOC(=O)C1=CNC(=S)N1
InChI
InChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-7-6(11)8-4/h3H,2H2,1H3,(H2,7,8,11)
InChIKey
PONOGPICUOALRU-UHFFFAOYSA-N
Compound name
ethyl 2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

198
Patents

172.03065 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.03793 134.5
[M+Na]+ 195.01987 143.8
[M-H]- 171.02337 133.5
[M+NH4]+ 190.06447 153.3
[M+K]+ 210.99381 140.3
[M+H-H2O]+ 155.02791 128.6
[M+HCOO]- 217.02885 149.7
[M+CH3COO]- 231.04450 170.1
[M+Na-2H]- 193.00532 135.3
[M]+ 172.03010 134.7
[M]- 172.03120 134.7
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

patents stripe