CID 13812354

1-(4-methoxyphenyl)ethane-1-thiol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

168.06088 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 134.1
[M+Na]+ 191.05010 147.1
[M+NH4]+ 186.09470 144.0
[M+K]+ 207.02404 138.5
[M-H]- 167.05360 137.2
[M+Na-2H]- 189.03555 141.0
[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

literature stripe

Patent stripe

patents stripe