CID 69407

Isoamylurea

Structural Information

Molecular Formula

C₆H₁₄N₂O

SMILES

CC(C)CCNC(=O)N

InChI

InChI=1S/C6H14N2O/c1-5(2)3-4-8-6(7)9/h5H,3-4H2,1-2H3,(H3,7,8,9)

InChIKey

LLRPMCWEGQFYFB-UHFFFAOYSA-N

Compound name

3-methylbutylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 122
Patents: 130.11061 Da
Monoisotopic Mass: 0.7
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]+	131.11789	130.5
[M+Na]+	153.09983	135.9
[M-H]-	129.10333	130.3
[M+NH4]+	148.14443	151.6
[M+K]+	169.07377	136.0
[M+H-H2O]+	113.10787	125.2
[M+HCOO]-	175.10881	154.1
[M+CH3COO]-	189.12446	178.3
[M+Na-2H]-	151.08528	134.2
[M]+	130.11006	128.4
[M]-	130.11116	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe