CID 65495126

1567885-36-2

Structural Information

Molecular Formula

C₉H₁₇NO₃

SMILES

CC(C)C[C@@H](CC(=O)O)CNC=O

InChI

InChI=1S/C9H17NO3/c1-7(2)3-8(4-9(12)13)5-10-6-11/h6-8H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-/m0/s1

InChIKey

LXIKBPIUPDQDBK-QMMMGPOBSA-N

Compound name

(3S)-3-(formamidomethyl)-5-methylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 187.12085 Da
Monoisotopic Mass: 1.0
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]+	188.12813	144.6
[M+Na]+	210.11007	149.0
[M-H]-	186.11357	143.0
[M+NH4]+	205.15467	163.0
[M+K]+	226.08401	148.7
[M+H-H2O]+	170.11811	139.2
[M+HCOO]-	232.11905	165.0
[M+CH3COO]-	246.13470	185.2
[M+Na-2H]-	208.09552	145.9
[M]+	187.12030	145.2
[M]-	187.12140	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe