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]+ 239.11003 155.3
[M+Na]+ 261.09197 162.3
[M-H]- 237.09547 158.4
[M+NH4]+ 256.13657 176.2
[M+K]+ 277.06591 159.2
[M+H-H2O]+ 221.10001 151.3
[M+HCOO]- 283.10095 167.7
[M+CH3COO]- 297.11660 188.6
[M+Na-2H]- 259.07742 155.5
[M]+ 238.10220 155.9
[M]- 238.10330 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.