CID 3459394

4-[(propan-2-yl)carbamoyl]butanoic acid

Structural Information

Molecular Formula

C₈H₁₅NO₃

SMILES

CC(C)NC(=O)CCCC(=O)O

InChI

InChI=1S/C8H15NO3/c1-6(2)9-7(10)4-3-5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)

InChIKey

CLFRIXJGHWEGNO-UHFFFAOYSA-N

Compound name

5-oxo-5-(propan-2-ylamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 173.1052 Da
Monoisotopic Mass: 0.1
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]+	174.11248	140.2
[M+Na]+	196.09442	145.2
[M-H]-	172.09792	138.8
[M+NH4]+	191.13902	159.3
[M+K]+	212.06836	145.1
[M+H-H2O]+	156.10246	135.0
[M+HCOO]-	218.10340	160.9
[M+CH3COO]-	232.11905	181.5
[M+Na-2H]-	194.07987	142.0
[M]+	173.10465	140.3
[M]-	173.10575	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe