CID 220376

4-(methylsulfonyl)benzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1762
Patents

184.01941 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.026686 133.9
[M+Na]+ 207.008628 143.8
[M-H]- 183.012134 138.5
[M+NH4]+ 202.053233 154.5
[M+K]+ 222.982568 141.3
[M+H-H2O]+ 167.016670 128.8
[M+HCOO]- 229.017611 153.2
[M+CH3COO]- 243.033261 177.1
[M+Na-2H]- 204.994076 139.4
[M]+ 184.01886142 137.7
[M]- 184.01995858 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