CID 1684007

449177-08-6

Structural Information

Molecular Formula
C11H11ClN2O3S
SMILES
CCOC(=O)C1=C(C(=C(S1)NC(=O)CCl)C#N)C
InChI
InChI=1S/C11H11ClN2O3S/c1-3-17-11(16)9-6(2)7(5-13)10(18-9)14-8(15)4-12/h3-4H2,1-2H3,(H,14,15)
InChIKey
AOLJKGGEFGBGRY-UHFFFAOYSA-N
Compound name
ethyl 5-[(2-chloroacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.01788 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02516 155.4
[M+Na]+ 309.00710 164.3
[M+NH4]+ 304.05170 158.7
[M+K]+ 324.98104 156.7
[M-H]- 285.01060 148.5
[M+Na-2H]- 306.99255 155.9
[M]+ 286.01733 154.2
[M]- 286.01843 154.2
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.