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 147.9
[M+Na]+ 253.00605 157.0
[M-H]- 229.00955 152.7
[M+NH4]+ 248.05065 170.6
[M+K]+ 268.97999 153.2
[M+H-H2O]+ 213.01409 144.2
[M+HCOO]- 275.01503 159.8
[M+CH3COO]- 289.03068 185.6
[M+Na-2H]- 250.99150 148.4
[M]+ 230.01628 151.6
[M]- 230.01738 151.6
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.