CID 55283751

2260937-77-5

Structural Information

Molecular Formula

C₅H₁₃N₃O

SMILES

CNC(=O)NCCCN

InChI

InChI=1S/C5H13N3O/c1-7-5(9)8-4-2-3-6/h2-4,6H2,1H3,(H2,7,8,9)

InChIKey

NTVYKGPYJZTKJR-UHFFFAOYSA-N

Compound name

1-(3-aminopropyl)-3-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 131.10587 Da
Monoisotopic Mass: -1.2
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]+	132.11315	128.3
[M+Na]+	154.09509	135.1
[M+NH4]+	149.13969	135.1
[M+K]+	170.06903	131.1
[M-H]-	130.09859	128.4
[M+Na-2H]-	152.08054	131.2
[M]+	131.10532	128.7
[M]-	131.10642	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe