CID 627637

304646-76-2

Structural Information

Molecular Formula
C14H12N2O2S2
SMILES
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)SC#N)N
InChI
InChI=1S/C14H12N2O2S2/c1-2-18-13(17)11-10(9-6-4-3-5-7-9)14(19-8-15)20-12(11)16/h3-7H,2,16H2,1H3
InChIKey
MLIREKWWOLWNSH-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

304.03403 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.04131 179.1
[M+Na]+ 327.02325 190.2
[M-H]- 303.02675 185.4
[M+NH4]+ 322.06785 194.8
[M+K]+ 342.99719 184.5
[M+H-H2O]+ 287.03129 166.3
[M+HCOO]- 349.03223 190.0
[M+CH3COO]- 363.04788 212.3
[M+Na-2H]- 325.00870 176.2
[M]+ 304.03348 177.7
[M]- 304.03458 177.7
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

No patent data available for this compound.