CID 18536976

175202-48-9

Structural Information

Molecular Formula
C8H7NO2S2
SMILES
COC(=O)C1=CC(=C(S1)SC)C#N
InChI
InChI=1S/C8H7NO2S2/c1-11-7(10)6-3-5(4-9)8(12-2)13-6/h3H,1-2H3
InChIKey
MJOQLNYXSSXZDJ-UHFFFAOYSA-N
Compound name
methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

212.99182 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.99910 151.3
[M+Na]+ 235.98104 163.3
[M-H]- 211.98454 156.4
[M+NH4]+ 231.02564 171.1
[M+K]+ 251.95498 160.6
[M+H-H2O]+ 195.98908 140.0
[M+HCOO]- 257.99002 162.4
[M+CH3COO]- 272.00567 195.7
[M+Na-2H]- 233.96649 149.9
[M]+ 212.99127 151.7
[M]- 212.99237 151.7
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.