CID 592820

50390-78-8

Structural Information

Molecular Formula
C9H12OS
SMILES
CC1=C(C=CC(=C1)SC)OC
InChI
InChI=1S/C9H12OS/c1-7-6-8(11-3)4-5-9(7)10-2/h4-6H,1-3H3
InChIKey
AIWIJSFUUKMEIC-UHFFFAOYSA-N
Compound name
1-methoxy-2-methyl-4-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

168.06088 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.068156 131.9
[M+Na]+ 191.050098 141.4
[M-H]- 167.053604 136.5
[M+NH4]+ 186.094703 153.8
[M+K]+ 207.024038 139.1
[M+H-H2O]+ 151.058140 126.7
[M+HCOO]- 213.059081 151.5
[M+CH3COO]- 227.074731 179.5
[M+Na-2H]- 189.035546 135.5
[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

No literature data available for this compound.

Patent stripe

patents stripe