CID 12836295

71155-98-1

Structural Information

Molecular Formula

C₉H₂₀N₂O

SMILES

CCC(C)N(C(C)CC)C(=O)N

InChI

InChI=1S/C9H20N2O/c1-5-7(3)11(9(10)12)8(4)6-2/h7-8H,5-6H2,1-4H3,(H2,10,12)

InChIKey

FTPSXMKMTGZCJB-UHFFFAOYSA-N

Compound name

1,1-di(butan-2-yl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 122
Patents: 172.15756 Da
Monoisotopic Mass: 1.8
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]+	173.16484	144.7
[M+Na]+	195.14678	148.9
[M-H]-	171.15028	145.6
[M+NH4]+	190.19138	164.8
[M+K]+	211.12072	150.1
[M+H-H2O]+	155.15482	138.8
[M+HCOO]-	217.15576	166.9
[M+CH3COO]-	231.17141	191.8
[M+Na-2H]-	193.13223	144.8
[M]+	172.15701	144.4
[M]-	172.15811	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe