CID 50989116

Methyl 4-(chloromethyl)-5-methylthiophene-2-carboxylate

Structural Information

Molecular Formula
C8H9ClO2S
SMILES
CC1=C(C=C(S1)C(=O)OC)CCl
InChI
InChI=1S/C8H9ClO2S/c1-5-6(4-9)3-7(12-5)8(10)11-2/h3H,4H2,1-2H3
InChIKey
HXVNRRSHOFMWMG-UHFFFAOYSA-N
Compound name
methyl 4-(chloromethyl)-5-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.00117 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.00845 140.5
[M+Na]+ 226.99039 151.0
[M-H]- 202.99389 145.3
[M+NH4]+ 222.03499 163.4
[M+K]+ 242.96433 147.7
[M+H-H2O]+ 186.99843 136.7
[M+HCOO]- 248.99937 155.8
[M+CH3COO]- 263.01502 181.7
[M+Na-2H]- 224.97584 140.6
[M]+ 204.00062 147.0
[M]- 204.00172 147.0
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.