CID 137701487

2116858-88-7

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.024106	147.9
[M+Na]+	253.006048	157.0
[M-H]-	229.009554	152.7
[M+NH4]+	248.050653	170.6
[M+K]+	268.979988	153.2
[M+H-H2O]+	213.014090	144.2
[M+HCOO]-	275.015031	159.8
[M+CH3COO]-	289.030681	185.6
[M+Na-2H]-	250.991496	148.4
[M]+	230.01628142	151.6
[M]-	230.01737858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.