CID 88795

1,3-bis(pentafluorophenyl)urea

Structural Information

Molecular Formula

C₁₃H₂F₁₀N₂O

SMILES

C1(=C(C(=C(C(=C1F)F)F)F)F)NC(=O)NC2=C(C(=C(C(=C2F)F)F)F)F

InChI

InChI=1S/C13H2F10N2O/c14-1-3(16)7(20)11(8(21)4(1)17)24-13(26)25-12-9(22)5(18)2(15)6(19)10(12)23/h(H2,24,25,26)

InChIKey

JXOIMJFRROBTTE-UHFFFAOYSA-N

Compound name

1,3-bis(2,3,4,5,6-pentafluorophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 392.00073 Da
Monoisotopic Mass: 3.5
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]+	393.008006	177.7
[M+Na]+	414.989948	192.6
[M-H]-	390.993454	174.2
[M+NH4]+	410.034553	189.6
[M+K]+	430.963888	185.1
[M+H-H2O]+	374.997990	162.3
[M+HCOO]-	436.998931	192.2
[M+CH3COO]-	451.014581	229.8
[M+Na-2H]-	412.975396	172.0
[M]+	392.00018142	166.8
[M]-	392.00127858	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe