CID 11469651

5-hexylthiophene-2-carboxaldehyde

Structural Information

Molecular Formula
C11H16OS
SMILES
CCCCCCC1=CC=C(S1)C=O
InChI
InChI=1S/C11H16OS/c1-2-3-4-5-6-10-7-8-11(9-12)13-10/h7-9H,2-6H2,1H3
InChIKey
VWCAHBARARIQLV-UHFFFAOYSA-N
Compound name
5-hexylthiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

196.0922 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09948 144.4
[M+Na]+ 219.08142 152.6
[M-H]- 195.08492 148.2
[M+NH4]+ 214.12602 166.6
[M+K]+ 235.05536 149.5
[M+H-H2O]+ 179.08946 139.0
[M+HCOO]- 241.09040 164.2
[M+CH3COO]- 255.10605 183.7
[M+Na-2H]- 217.06687 145.0
[M]+ 196.09165 149.2
[M]- 196.09275 149.2
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