CID 20084

1,3-diisopropylurea

Structural Information

Molecular Formula

C₇H₁₆N₂O

SMILES

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

InChI

InChI=1S/C7H16N2O/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)

InChIKey

BGRWYRAHAFMIBJ-UHFFFAOYSA-N

Compound name

1,3-di(propan-2-yl)urea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 42021
Patents: 144.12627 Da
Monoisotopic Mass: 1.0
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]+	145.133546	135.5
[M+Na]+	167.115488	140.3
[M-H]-	143.118994	135.8
[M+NH4]+	162.160093	156.4
[M+K]+	183.089428	141.1
[M+H-H2O]+	127.123530	130.1
[M+HCOO]-	189.124471	158.4
[M+CH3COO]-	203.140121	182.2
[M+Na-2H]-	165.100936	138.5
[M]+	144.12572142	134.1
[M]-	144.12681858	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe