CID 693018

21211-18-7

Structural Information

Molecular Formula
C10H6Cl2O2S
SMILES
COC(=O)C1=C(C2=C(S1)C=C(C=C2)Cl)Cl
InChI
InChI=1S/C10H6Cl2O2S/c1-14-10(13)9-8(12)6-3-2-5(11)4-7(6)15-9/h2-4H,1H3
InChIKey
ZVRUOIZSXBNGBH-UHFFFAOYSA-N
Compound name
methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.94656 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.95384 149.6
[M+Na]+ 282.93578 162.9
[M-H]- 258.93928 155.4
[M+NH4]+ 277.98038 172.0
[M+K]+ 298.90972 157.3
[M+H-H2O]+ 242.94382 146.9
[M+HCOO]- 304.94476 160.7
[M+CH3COO]- 318.96041 190.4
[M+Na-2H]- 280.92123 151.5
[M]+ 259.94601 158.8
[M]- 259.94711 158.8
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.