CID 74537

1,3-diallylurea

Structural Information

Molecular Formula

C₇H₁₂N₂O

SMILES

C=CCNC(=O)NCC=C

InChI

InChI=1S/C7H12N2O/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10)

InChIKey

QRWVOJLTHSRPOA-UHFFFAOYSA-N

Compound name

1,3-bis(prop-2-enyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2262
Patents: 140.09496 Da
Monoisotopic Mass: 0.6
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]+	141.102236	131.2
[M+Na]+	163.084178	137.0
[M-H]-	139.087684	131.4
[M+NH4]+	158.128783	152.2
[M+K]+	179.058118	135.6
[M+H-H2O]+	123.092220	125.8
[M+HCOO]-	185.093161	156.5
[M+CH3COO]-	199.108811	178.6
[M+Na-2H]-	161.069626	136.9
[M]+	140.09441142	129.7
[M]-	140.09550858	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe