CID 17837564

Thienyl-hexanol

Structural Information

Molecular Formula
C10H16OS
SMILES
CCCCCC(C1=CC=CS1)O
InChI
InChI=1S/C10H16OS/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-9,11H,2-4,6H2,1H3
InChIKey
ICJHEIAJZKUOKP-UHFFFAOYSA-N
Compound name
1-thiophen-2-ylhexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

184.0922 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.09948 142.6
[M+Na]+ 207.08142 149.3
[M-H]- 183.08492 144.8
[M+NH4]+ 202.12602 164.3
[M+K]+ 223.05536 146.6
[M+H-H2O]+ 167.08946 137.3
[M+HCOO]- 229.09040 160.0
[M+CH3COO]- 243.10605 178.6
[M+Na-2H]- 205.06687 142.8
[M]+ 184.09165 144.9
[M]- 184.09275 144.9
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