CID 13128269

5-hexyl-2-thiophenecarboxylic acid

Structural Information

Molecular Formula
C11H16O2S
SMILES
CCCCCCC1=CC=C(S1)C(=O)O
InChI
InChI=1S/C11H16O2S/c1-2-3-4-5-6-9-7-8-10(14-9)11(12)13/h7-8H,2-6H2,1H3,(H,12,13)
InChIKey
PZDADHXWGFTYAK-UHFFFAOYSA-N
Compound name
5-hexylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

212.0871 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.09438 149.0
[M+Na]+ 235.07632 156.2
[M-H]- 211.07982 151.3
[M+NH4]+ 230.12092 169.6
[M+K]+ 251.05026 153.0
[M+H-H2O]+ 195.08436 143.6
[M+HCOO]- 257.08530 166.4
[M+CH3COO]- 271.10095 183.7
[M+Na-2H]- 233.06177 148.1
[M]+ 212.08655 152.6
[M]- 212.08765 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe