CID 787407

67302-30-1

Structural Information

Molecular Formula
C11H11NO4S
SMILES
CC(=O)C(C(=O)C)SC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO4S/c1-7(13)11(8(2)14)17-10-5-3-9(4-6-10)12(15)16/h3-6,11H,1-2H3
InChIKey
STQAWVPECAWACE-UHFFFAOYSA-N
Compound name
3-(4-nitrophenyl)sulfanylpentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

253.04088 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04816 151.4
[M+Na]+ 276.03010 162.1
[M+NH4]+ 271.07470 158.2
[M+K]+ 292.00404 158.8
[M-H]- 252.03360 153.0
[M+Na-2H]- 274.01555 155.5
[M]+ 253.04033 153.5
[M]- 253.04143 153.5
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