CID 220377

2-methylsulfonylbenzaldehyde

Structural Information

Molecular Formula
C8H8O3S
SMILES
CS(=O)(=O)C1=CC=CC=C1C=O
InChI
InChI=1S/C8H8O3S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-6H,1H3
InChIKey
HFOCAQPWSXBFFN-UHFFFAOYSA-N
Compound name
2-methylsulfonylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2639
Patents

184.01941 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02669 133.9
[M+Na]+ 207.00863 143.8
[M-H]- 183.01213 138.5
[M+NH4]+ 202.05323 154.5
[M+K]+ 222.98257 141.3
[M+H-H2O]+ 167.01667 128.8
[M+HCOO]- 229.01761 153.2
[M+CH3COO]- 243.03326 177.1
[M+Na-2H]- 204.99408 139.4
[M]+ 184.01886 137.7
[M]- 184.01996 137.7
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