CID 18521

3185-99-7

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

10
References

6624
Patents

170.04015 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04743 131.3
[M+Na]+ 193.02937 141.1
[M-H]- 169.03287 136.0
[M+NH4]+ 188.07397 152.7
[M+K]+ 209.00331 138.7
[M+H-H2O]+ 153.03741 126.4
[M+HCOO]- 215.03835 150.2
[M+CH3COO]- 229.05400 176.0
[M+Na-2H]- 191.01482 136.7
[M]+ 170.03960 134.4
[M]- 170.04070 134.4
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