CID 4999705

667436-13-7

Structural Information

Molecular Formula
C12H16O2S
SMILES
CCCC1CCC2=C(C1)C=C(S2)C(=O)O
InChI
InChI=1S/C12H16O2S/c1-2-3-8-4-5-10-9(6-8)7-11(15-10)12(13)14/h7-8H,2-6H2,1H3,(H,13,14)
InChIKey
MEDWTNRKBDWLPG-UHFFFAOYSA-N
Compound name
5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.0871 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09438 149.7
[M+Na]+ 247.07632 159.4
[M+NH4]+ 242.12092 158.7
[M+K]+ 263.05026 153.2
[M-H]- 223.07982 151.1
[M+Na-2H]- 245.06177 152.3
[M]+ 224.08655 151.8
[M]- 224.08765 151.8
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.