CID 167009

3-methyl-4-methylsulfinylphenol

Structural Information

Molecular Formula
C8H10O2S
SMILES
CC1=C(C=CC(=C1)O)S(=O)C
InChI
InChI=1S/C8H10O2S/c1-6-5-7(9)3-4-8(6)11(2)10/h3-5,9H,1-2H3
InChIKey
YFQBELWMXKXATM-UHFFFAOYSA-N
Compound name
3-methyl-4-methylsulfinylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

170.04015 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04743 133.3
[M+Na]+ 193.02937 145.8
[M+NH4]+ 188.07397 142.1
[M+K]+ 209.00331 138.4
[M-H]- 169.03287 135.1
[M+Na-2H]- 191.01482 139.0
[M]+ 170.03960 136.0
[M]- 170.04070 136.0
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