CID 597806

22583-04-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

168.06088 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 131.9
[M+Na]+ 191.05010 141.4
[M-H]- 167.05360 136.5
[M+NH4]+ 186.09470 153.8
[M+K]+ 207.02404 139.1
[M+H-H2O]+ 151.05814 126.7
[M+HCOO]- 213.05908 151.5
[M+CH3COO]- 227.07473 179.5
[M+Na-2H]- 189.03555 135.5
[M]+ 168.06033 136.3
[M]- 168.06143 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