CID 602810

55661-09-1

Structural Information

Molecular Formula
C10H14OS
SMILES
CC1=CC(=CC(=C1SC)C)OC
InChI
InChI=1S/C10H14OS/c1-7-5-9(11-3)6-8(2)10(7)12-4/h5-6H,1-4H3
InChIKey
BXBMJYKQQYLUDN-UHFFFAOYSA-N
Compound name
5-methoxy-1,3-dimethyl-2-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.07654 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.08382 135.6
[M+Na]+ 205.06576 145.5
[M-H]- 181.06926 140.3
[M+NH4]+ 200.11036 157.2
[M+K]+ 221.03970 143.0
[M+H-H2O]+ 165.07380 130.4
[M+HCOO]- 227.07474 154.7
[M+CH3COO]- 241.09039 183.7
[M+Na-2H]- 203.05121 138.0
[M]+ 182.07599 140.7
[M]- 182.07709 140.7
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

No patent data available for this compound.