CID 42917013

Ethyl 4-cyano-5-{[(dimethylamino)methylidene]amino}-3-methylthiophene-2-carboxylate

Structural Information

Molecular Formula
C12H15N3O2S
SMILES
CCOC(=O)C1=C(C(=C(S1)/N=C/N(C)C)C#N)C
InChI
InChI=1S/C12H15N3O2S/c1-5-17-12(16)10-8(2)9(6-13)11(18-10)14-7-15(3)4/h7H,5H2,1-4H3/b14-7+
InChIKey
OURFEXLLNDJOHA-VGOFMYFVSA-N
Compound name
ethyl 4-cyano-5-[(E)-dimethylaminomethylideneamino]-3-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0885 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.095776 165.5
[M+Na]+ 288.077718 175.2
[M-H]- 264.081224 172.0
[M+NH4]+ 283.122323 183.6
[M+K]+ 304.051658 173.9
[M+H-H2O]+ 248.085760 152.0
[M+HCOO]- 310.086701 184.0
[M+CH3COO]- 324.102351 216.1
[M+Na-2H]- 286.063166 164.1
[M]+ 265.08795142 166.9
[M]- 265.08904858 166.9
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.