CID 137966

3517-90-6

Structural Information

Molecular Formula
C8H10O3S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)C
InChI
InChI=1S/C8H10O3S/c1-11-7-3-5-8(6-4-7)12(2,9)10/h3-6H,1-2H3
InChIKey
KAZUCVUGWMQGMC-UHFFFAOYSA-N
Compound name
1-methoxy-4-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

601
Patents

186.03506 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.042336 135.0
[M+Na]+ 209.024278 144.6
[M-H]- 185.027784 139.5
[M+NH4]+ 204.068883 155.6
[M+K]+ 224.998218 142.7
[M+H-H2O]+ 169.032320 129.9
[M+HCOO]- 231.033261 154.1
[M+CH3COO]- 245.048911 178.0
[M+Na-2H]- 207.009726 140.4
[M]+ 186.03451142 139.5
[M]- 186.03560858 139.5
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