CID 23380571

2-methoxy-1-phenylethane-1-thiol

Structural Information

Molecular Formula
C9H12OS
SMILES
COCC(C1=CC=CC=C1)S
InChI
InChI=1S/C9H12OS/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3
InChIKey
KMJOANZKMSCULR-UHFFFAOYSA-N
Compound name
2-methoxy-1-phenylethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

168.06088 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.068156 133.8
[M+Na]+ 191.050098 141.2
[M-H]- 167.053604 137.7
[M+NH4]+ 186.094703 155.0
[M+K]+ 207.024038 139.4
[M+H-H2O]+ 151.058140 128.2
[M+HCOO]- 213.059081 152.4
[M+CH3COO]- 227.074731 178.1
[M+Na-2H]- 189.035546 137.5
[M]+ 168.06033142 136.8
[M]- 168.06142858 136.8
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