CID 2820124

Chembl4525827

Structural Information

Molecular Formula
C14H10N4O5S2
SMILES
COC(=O)C1=C(C(=CS1)S(=O)(=O)CC2=CC=CO2)NN=C(C#N)C#N
InChI
InChI=1S/C14H10N4O5S2/c1-22-14(19)13-12(18-17-9(5-15)6-16)11(7-24-13)25(20,21)8-10-3-2-4-23-10/h2-4,7,18H,8H2,1H3
InChIKey
USQBJATWPAKLLP-UHFFFAOYSA-N
Compound name
methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-(furan-2-ylmethylsulfonyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

378.00925 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.016526 212.3
[M+Na]+ 400.998468 222.3
[M-H]- 377.001974 219.1
[M+NH4]+ 396.043073 221.7
[M+K]+ 416.972408 220.4
[M+H-H2O]+ 361.006510 195.8
[M+HCOO]- 423.007451 219.3
[M+CH3COO]- 437.023101 235.5
[M+Na-2H]- 398.983916 209.0
[M]+ 378.00870142 209.3
[M]- 378.00979858 209.3
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.