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

43
Patents

168.06088 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.068156 133.0
[M+Na]+ 191.050098 141.2
[M-H]- 167.053604 137.2
[M+NH4]+ 186.094703 154.4
[M+K]+ 207.024038 139.4
[M+H-H2O]+ 151.058140 127.6
[M+HCOO]- 213.059081 151.5
[M+CH3COO]- 227.074731 179.2
[M+Na-2H]- 189.035546 136.0
[M]+ 168.06033142 136.3
[M]- 168.06142858 136.3
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