CID 3810089

126231-22-9

Structural Information

Molecular Formula
C13H18O2S
SMILES
CC(C)(C)C1CCC2=C(C1)C=C(S2)C(=O)O
InChI
InChI=1S/C13H18O2S/c1-13(2,3)9-4-5-10-8(6-9)7-11(16-10)12(14)15/h7,9H,4-6H2,1-3H3,(H,14,15)
InChIKey
VDSYCTWGBTXSEX-UHFFFAOYSA-N
Compound name
5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.10275 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.110026 155.3
[M+Na]+ 261.091968 162.3
[M-H]- 237.095474 158.4
[M+NH4]+ 256.136573 176.2
[M+K]+ 277.065908 159.2
[M+H-H2O]+ 221.100010 151.3
[M+HCOO]- 283.100951 167.7
[M+CH3COO]- 297.116601 188.6
[M+Na-2H]- 259.077416 155.5
[M]+ 238.10220142 155.9
[M]- 238.10329858 155.9
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.