CID 566850

3-heptylthiophene

Structural Information

Molecular Formula
C11H18S
SMILES
CCCCCCCC1=CSC=C1
InChI
InChI=1S/C11H18S/c1-2-3-4-5-6-7-11-8-9-12-10-11/h8-10H,2-7H2,1H3
InChIKey
IUUMHORDQCAXQU-UHFFFAOYSA-N
Compound name
3-heptylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1643
Patents

182.11292 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.120196 142.3
[M+Na]+ 205.102138 149.4
[M-H]- 181.105644 145.8
[M+NH4]+ 200.146743 164.9
[M+K]+ 221.076078 146.6
[M+H-H2O]+ 165.110180 136.7
[M+HCOO]- 227.111121 161.7
[M+CH3COO]- 241.126771 181.7
[M+Na-2H]- 203.087586 143.5
[M]+ 182.11237142 146.0
[M]- 182.11346858 146.0
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