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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.04816	153.2
[M+Na]+	276.03010	158.6
[M-H]-	252.03360	156.7
[M+NH4]+	271.07470	169.3
[M+K]+	292.00404	152.5
[M+H-H2O]+	236.03814	151.3
[M+HCOO]-	298.03908	170.5
[M+CH3COO]-	312.05473	187.9
[M+Na-2H]-	274.01555	154.5
[M]+	253.04033	154.1
[M]-	253.04143	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe