CID 518961

Methyl 2,5-dichlorothiophene-3-carboxylate

Structural Information

Molecular Formula
C6H4Cl2O2S
SMILES
COC(=O)C1=C(SC(=C1)Cl)Cl
InChI
InChI=1S/C6H4Cl2O2S/c1-10-6(9)3-2-4(7)11-5(3)8/h2H,1H3
InChIKey
VCXPHMKCDRPIDG-UHFFFAOYSA-N
Compound name
methyl 2,5-dichlorothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

209.93091 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.938186 137.6
[M+Na]+ 232.920128 149.2
[M-H]- 208.923634 142.2
[M+NH4]+ 227.964733 160.5
[M+K]+ 248.894068 145.0
[M+H-H2O]+ 192.928170 135.0
[M+HCOO]- 254.929111 148.5
[M+CH3COO]- 268.944761 180.5
[M+Na-2H]- 230.905576 138.1
[M]+ 209.93036142 144.2
[M]- 209.93145858 144.2
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