CID 81446524

1505339-78-5

Structural Information

Molecular Formula
C7H7ClO2S
SMILES
CC1=C(SC=C1C(=O)OC)Cl
InChI
InChI=1S/C7H7ClO2S/c1-4-5(7(9)10-2)3-11-6(4)8/h3H,1-2H3
InChIKey
FRGPZMUVVNASOX-UHFFFAOYSA-N
Compound name
methyl 5-chloro-4-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 135.8
[M+Na]+ 212.97475 146.8
[M-H]- 188.97825 140.8
[M+NH4]+ 208.01935 159.3
[M+K]+ 228.94869 143.8
[M+H-H2O]+ 172.98279 132.3
[M+HCOO]- 234.98373 151.5
[M+CH3COO]- 248.99938 178.7
[M+Na-2H]- 210.96020 136.5
[M]+ 189.98498 142.0
[M]- 189.98608 142.0
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.