CID 57287295

3-n-propoxythiophenol

Structural Information

Molecular Formula
C9H12OS
SMILES
CCCOC1=CC(=CC=C1)S
InChI
InChI=1S/C9H12OS/c1-2-6-10-8-4-3-5-9(11)7-8/h3-5,7,11H,2,6H2,1H3
InChIKey
QGHFSKAJKBCKRB-UHFFFAOYSA-N
Compound name
3-propoxybenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

168.06088 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 133.9
[M+Na]+ 191.05010 147.3
[M+NH4]+ 186.09470 144.0
[M+K]+ 207.02404 137.9
[M-H]- 167.05360 137.2
[M+Na-2H]- 189.03555 141.2
[M]+ 168.06033 137.4
[M]- 168.06143 137.4
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

patents stripe