CID 135439935

Nsc525816

Structural Information

Molecular Formula

C₁₀H₁₅NO₃

SMILES

CC[C@H](C)[C@H]1C(=O)/C(=C(/C)\O)/C(=O)N1

InChI

InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,12H,4H2,1-3H3,(H,11,14)/b7-6+/t5-,8-/m0/s1

InChIKey

CGMTUJFWROPELF-YPAAEMCBSA-N

Compound name

(3E,5S)-5-[(2S)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 197.1052 Da
Monoisotopic Mass: 1.9
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]+	198.112476	144.5
[M+Na]+	220.094418	151.6
[M-H]-	196.097924	144.1
[M+NH4]+	215.139023	163.2
[M+K]+	236.068358	148.9
[M+H-H2O]+	180.102460	139.5
[M+HCOO]-	242.103401	161.4
[M+CH3COO]-	256.119051	180.8
[M+Na-2H]-	218.079866	142.5
[M]+	197.10465142	141.3
[M]-	197.10574858	141.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.