CID 147185

Brn 0008485

Structural Information

Molecular Formula

C₁₀H₁₅NO₃

SMILES

CCC(C)C1=C(C(=C(N1)O)C(=O)C)O

InChI

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

InChIKey

BBSRHOHIYMGKJH-UHFFFAOYSA-N

Compound name

1-(5-butan-2-yl-2,4-dihydroxy-1H-pyrrol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 55
References: 3397
Patents: 197.1052 Da
Monoisotopic Mass: 2.1
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]+	198.11248	144.2
[M+Na]+	220.09442	152.1
[M-H]-	196.09792	143.1
[M+NH4]+	215.13902	162.4
[M+K]+	236.06836	149.4
[M+H-H2O]+	180.10246	139.1
[M+HCOO]-	242.10340	162.1
[M+CH3COO]-	256.11905	180.0
[M+Na-2H]-	218.07987	143.5
[M]+	197.10465	143.5
[M]-	197.10575	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe