CID 6630

Methyl benzenesulfonate

Structural Information

Molecular Formula
C7H8O3S
SMILES
COS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
CZXGXYBOQYQXQD-UHFFFAOYSA-N
Compound name
methyl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

6693
Patents

172.01941 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.02669 131.4
[M+Na]+ 195.00863 140.6
[M-H]- 171.01213 135.7
[M+NH4]+ 190.05323 152.3
[M+K]+ 210.98257 138.8
[M+H-H2O]+ 155.01667 126.2
[M+HCOO]- 217.01761 150.9
[M+CH3COO]- 231.03326 173.9
[M+Na-2H]- 192.99408 137.9
[M]+ 172.01886 135.2
[M]- 172.01996 135.2
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