CID 18977766

125304-17-8

Structural Information

Molecular Formula

C₁₁H₁₃NO₅S

SMILES

CC1=CC(=C(C=C1)NC(=O)CC(=O)C)S(=O)(=O)O

InChI

InChI=1S/C11H13NO5S/c1-7-3-4-9(10(5-7)18(15,16)17)12-11(14)6-8(2)13/h3-5H,6H2,1-2H3,(H,12,14)(H,15,16,17)

InChIKey

PVTBXRYCIKNPBD-UHFFFAOYSA-N

Compound name

5-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 12
Patents: 271.05145 Da
Monoisotopic Mass: 0.6
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]+	272.058726	156.3
[M+Na]+	294.040668	163.4
[M-H]-	270.044174	158.9
[M+NH4]+	289.085273	171.9
[M+K]+	310.014608	160.8
[M+H-H2O]+	254.048710	150.3
[M+HCOO]-	316.049651	172.4
[M+CH3COO]-	330.065301	194.5
[M+Na-2H]-	292.026116	158.0
[M]+	271.05090142	159.6
[M]-	271.05199858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe