CID 4674993

Cbr-5884

Structural Information

Molecular Formula
C14H12N2O4S2
SMILES
CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=CO2)SC#N)C
InChI
InChI=1S/C14H12N2O4S2/c1-3-19-14(18)11-8(2)10(21-7-15)13(22-11)16-12(17)9-5-4-6-20-9/h4-6H,3H2,1-2H3,(H,16,17)
InChIKey
QBVIRPJBDIZKBC-UHFFFAOYSA-N
Compound name
ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

12
Patents

336.02383 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.03111 188.6
[M+Na]+ 359.01305 200.3
[M-H]- 335.01655 196.4
[M+NH4]+ 354.05765 203.8
[M+K]+ 374.98699 197.2
[M+H-H2O]+ 319.02109 176.2
[M+HCOO]- 381.02203 201.0
[M+CH3COO]- 395.03768 216.0
[M+Na-2H]- 356.99850 185.3
[M]+ 336.02328 191.8
[M]- 336.02438 191.8
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