CID 64751032

1343425-36-4

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC1CC(C2=C(C1)SC(=C2)C(=O)O)C
InChI
InChI=1S/C11H14O2S/c1-6-3-7(2)8-5-10(11(12)13)14-9(8)4-6/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKey
CRZFQBIPIXTJQU-UHFFFAOYSA-N
Compound name
4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.07146 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 144.9
[M+Na]+ 233.06068 153.3
[M-H]- 209.06418 148.5
[M+NH4]+ 228.10528 167.1
[M+K]+ 249.03462 150.1
[M+H-H2O]+ 193.06872 140.8
[M+HCOO]- 255.06966 159.5
[M+CH3COO]- 269.08531 184.1
[M+Na-2H]- 231.04613 144.5
[M]+ 210.07091 145.7
[M]- 210.07201 145.7
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.