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 167.9
[M+Na]+ 309.00710 178.8
[M-H]- 285.01060 172.4
[M+NH4]+ 304.05170 185.2
[M+K]+ 324.98104 174.9
[M+H-H2O]+ 269.01514 156.6
[M+HCOO]- 331.01608 179.6
[M+CH3COO]- 345.03173 209.5
[M+Na-2H]- 306.99255 165.6
[M]+ 286.01733 169.4
[M]- 286.01843 169.4
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.