CID 79051

Isobutylurea

Structural Information

Molecular Formula

C₅H₁₂N₂O

SMILES

CC(C)CNC(=O)N

InChI

InChI=1S/C5H12N2O/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)

InChIKey

MQBITTBZTXUIPN-UHFFFAOYSA-N

Compound name

2-methylpropylurea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 752
Patents: 116.09496 Da
Monoisotopic Mass: 0.3
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]+	117.102236	125.9
[M+Na]+	139.084178	131.7
[M-H]-	115.087684	125.9
[M+NH4]+	134.128783	147.6
[M+K]+	155.058118	132.0
[M+H-H2O]+	99.092220	120.8
[M+HCOO]-	161.093161	149.8
[M+CH3COO]-	175.108811	175.2
[M+Na-2H]-	137.069626	130.1
[M]+	116.09441142	123.4
[M]-	116.09550858	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe