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 150.1
[M+Na]+ 247.07632 157.2
[M-H]- 223.07982 153.1
[M+NH4]+ 242.12092 171.4
[M+K]+ 263.05026 153.7
[M+H-H2O]+ 207.08436 145.5
[M+HCOO]- 269.08530 164.4
[M+CH3COO]- 283.10095 185.9
[M+Na-2H]- 245.06177 149.8
[M]+ 224.08655 150.9
[M]- 224.08765 150.9
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.