CID 178387

Orazipone

Structural Information

Molecular Formula
C13H14O4S
SMILES
CC(=O)C(=CC1=CC=C(C=C1)S(=O)(=O)C)C(=O)C
InChI
InChI=1S/C13H14O4S/c1-9(14)13(10(2)15)8-11-4-6-12(7-5-11)18(3,16)17/h4-8H,1-3H3
InChIKey
CAWYWWPWSAMGBV-UHFFFAOYSA-N
Compound name
3-[(4-methylsulfonylphenyl)methylidene]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

101
Patents

266.06128 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06856 155.9
[M+Na]+ 289.05050 163.1
[M-H]- 265.05400 159.7
[M+NH4]+ 284.09510 172.6
[M+K]+ 305.02444 160.2
[M+H-H2O]+ 249.05854 150.1
[M+HCOO]- 311.05948 171.0
[M+CH3COO]- 325.07513 194.4
[M+Na-2H]- 287.03595 156.0
[M]+ 266.06073 159.7
[M]- 266.06183 159.7
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