CID 22478

Isobutylidenediurea

Structural Information

Molecular Formula

C₆H₁₄N₄O₂

SMILES

CC(C)C(NC(=O)N)NC(=O)N

InChI

InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)

InChIKey

QFHMNFAUXJAINK-UHFFFAOYSA-N

Compound name

[1-(carbamoylamino)-2-methylpropyl]urea

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 7
References: 2747
Patents: 174.11168 Da
Monoisotopic Mass: -0.8
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]+	175.11896	140.5
[M+Na]+	197.10090	144.0
[M-H]-	173.10440	139.8
[M+NH4]+	192.14550	158.5
[M+K]+	213.07484	144.9
[M+H-H2O]+	157.10894	133.9
[M+HCOO]-	219.10988	163.8
[M+CH3COO]-	233.12553	190.8
[M+Na-2H]-	195.08635	140.9
[M]+	174.11113	135.0
[M]-	174.11223	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe