CID 5152827

1-methoxy-4-[(methylthio)methyl]benzene

Structural Information

Molecular Formula
C9H12OS
SMILES
COC1=CC=C(C=C1)CSC
InChI
InChI=1S/C9H12OS/c1-10-9-5-3-8(4-6-9)7-11-2/h3-6H,7H2,1-2H3
InChIKey
QWMJSUWQNHKGPA-UHFFFAOYSA-N
Compound name
1-methoxy-4-(methylsulfanylmethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

197
Patents

168.06088 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe