CID 137701487

Methyl 2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate

Structural Information

Molecular Formula
C10H11ClO2S
SMILES
COC(=O)C1CCCC2=C1SC(=C2)Cl
InChI
InChI=1S/C10H11ClO2S/c1-13-10(12)7-4-2-3-6-5-8(11)14-9(6)7/h5,7H,2-4H2,1H3
InChIKey
QTQUFZQPBDWQQP-UHFFFAOYSA-N
Compound name
methyl 2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.01683 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.02411 146.4
[M+Na]+ 253.00605 158.0
[M+NH4]+ 248.05065 156.4
[M+K]+ 268.97999 151.0
[M-H]- 229.00955 148.5
[M+Na-2H]- 250.99150 150.2
[M]+ 230.01628 149.3
[M]- 230.01738 149.3
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.