CID 12841992

2,2-dimethyl-3-[(4-methylbenzenesulfonyl)oxy]propanal

Structural Information

Molecular Formula
C12H16O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)C=O
InChI
InChI=1S/C12H16O4S/c1-10-4-6-11(7-5-10)17(14,15)16-9-12(2,3)8-13/h4-8H,9H2,1-3H3
InChIKey
ZETOSWREBWGSHW-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

256.07693 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08421 155.5
[M+Na]+ 279.06615 163.8
[M-H]- 255.06965 159.5
[M+NH4]+ 274.11075 173.1
[M+K]+ 295.04009 161.3
[M+H-H2O]+ 239.07419 149.9
[M+HCOO]- 301.07513 172.2
[M+CH3COO]- 315.09078 191.7
[M+Na-2H]- 277.05160 160.2
[M]+ 256.07638 161.7
[M]- 256.07748 161.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe