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

16
Patents

168.06088 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.068156 132.7
[M+Na]+ 191.050098 141.3
[M-H]- 167.053604 136.9
[M+NH4]+ 186.094703 154.3
[M+K]+ 207.024038 139.0
[M+H-H2O]+ 151.058140 127.2
[M+HCOO]- 213.059081 152.3
[M+CH3COO]- 227.074731 178.4
[M+Na-2H]- 189.035546 136.9
[M]+ 168.06033142 136.7
[M]- 168.06142858 136.7
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