CID 800968

31516-11-7

Structural Information

Molecular Formula

C₁₇H₂₀N₂O

SMILES

CC1=CC(=C(C=C1)NC(=O)NC2=C(C=C(C=C2)C)C)C

InChI

InChI=1S/C17H20N2O/c1-11-5-7-15(13(3)9-11)18-17(20)19-16-8-6-12(2)10-14(16)4/h5-10H,1-4H3,(H2,18,19,20)

InChIKey

NVFVYWVOXRSTQB-UHFFFAOYSA-N

Compound name

1,3-bis(2,4-dimethylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 268.15756 Da
Monoisotopic Mass: 3.6
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]+	269.16484	164.3
[M+Na]+	291.14678	171.7
[M-H]-	267.15028	171.7
[M+NH4]+	286.19138	180.8
[M+K]+	307.12072	167.7
[M+H-H2O]+	251.15482	156.5
[M+HCOO]-	313.15576	189.1
[M+CH3COO]-	327.17141	206.4
[M+Na-2H]-	289.13223	167.3
[M]+	268.15701	164.5
[M]-	268.15811	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe