CID 2758616

2,4-dimethyl-1-(methylsulfonyl)benzene

Structural Information

Molecular Formula
C9H12O2S
SMILES
CC1=CC(=C(C=C1)S(=O)(=O)C)C
InChI
InChI=1S/C9H12O2S/c1-7-4-5-9(8(2)6-7)12(3,10)11/h4-6H,1-3H3
InChIKey
QTPNJZSUGOJDDN-UHFFFAOYSA-N
Compound name
2,4-dimethyl-1-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

184.0558 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.06308 134.8
[M+Na]+ 207.04502 145.0
[M-H]- 183.04852 139.6
[M+NH4]+ 202.08962 155.9
[M+K]+ 223.01896 142.4
[M+H-H2O]+ 167.05306 129.9
[M+HCOO]- 229.05400 153.3
[M+CH3COO]- 243.06965 180.2
[M+Na-2H]- 205.03047 139.0
[M]+ 184.05525 138.7
[M]- 184.05635 138.7
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

patents stripe