CID 54009307

N-amidino-l-valine

Structural Information

Molecular Formula

C₆H₁₃N₃O₂

SMILES

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

InChI

InChI=1S/C6H13N3O2/c1-3(2)4(5(10)11)9-6(7)8/h3-4H,1-2H3,(H,10,11)(H4,7,8,9)/t4-/m0/s1

InChIKey

KRDSZDZVHLBUMZ-BYPYZUCNSA-N

Compound name

(2S)-2-(diaminomethylideneamino)-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 159.10077 Da
Monoisotopic Mass: -0.2
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]+	160.108046	137.0
[M+Na]+	182.089988	141.3
[M-H]-	158.093494	136.3
[M+NH4]+	177.134593	155.9
[M+K]+	198.063928	142.0
[M+H-H2O]+	142.098030	131.0
[M+HCOO]-	204.098971	159.3
[M+CH3COO]-	218.114621	186.0
[M+Na-2H]-	180.075436	137.2
[M]+	159.10022142	132.4
[M]-	159.10131858	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe