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

1538
Patents

184.01941 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02669 137.1
[M+Na]+ 207.00863 149.4
[M+NH4]+ 202.05323 145.1
[M+K]+ 222.98257 142.1
[M-H]- 183.01213 137.9
[M+Na-2H]- 204.99408 143.1
[M]+ 184.01886 139.5
[M]- 184.01996 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