CID 2777567

Methyl 3-chloro-4-methylthiophene-2-carboxylate

Structural Information

Molecular Formula
C7H7ClO2S
SMILES
CC1=CSC(=C1Cl)C(=O)OC
InChI
InChI=1S/C7H7ClO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,1-2H3
InChIKey
BUFSIDWTJVUAER-UHFFFAOYSA-N
Compound name
methyl 3-chloro-4-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

78
Patents

189.98553 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.99281 137.6
[M+Na]+ 212.97475 149.5
[M+NH4]+ 208.01935 146.7
[M+K]+ 228.94869 143.3
[M-H]- 188.97825 138.9
[M+Na-2H]- 210.96020 142.0
[M]+ 189.98498 140.3
[M]- 189.98608 140.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe