CID 42917013

1087792-54-8

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]+ 266.09578 165.5
[M+Na]+ 288.07772 175.2
[M-H]- 264.08122 172.0
[M+NH4]+ 283.12232 183.6
[M+K]+ 304.05166 173.9
[M+H-H2O]+ 248.08576 152.0
[M+HCOO]- 310.08670 184.0
[M+CH3COO]- 324.10235 216.1
[M+Na-2H]- 286.06317 164.1
[M]+ 265.08795 166.9
[M]- 265.08905 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.