CID 101241

400-16-8

Structural Information

Molecular Formula

C₄H₃F₆N₃O

SMILES

C(=NNC(=O)N)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C4H3F6N3O/c5-3(6,7)1(4(8,9)10)12-13-2(11)14/h(H3,11,13,14)

InChIKey

FPFSPORTAGQQRV-UHFFFAOYSA-N

Compound name

(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.01804 Da
Monoisotopic Mass: 1.4
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]+	224.02532	135.9
[M+Na]+	246.00726	143.2
[M-H]-	222.01076	129.8
[M+NH4]+	241.05186	153.2
[M+K]+	261.98120	142.5
[M+H-H2O]+	206.01530	125.8
[M+HCOO]-	268.01624	153.3
[M+CH3COO]-	282.03189	194.6
[M+Na-2H]-	243.99271	139.6
[M]+	223.01749	124.4
[M]-	223.01859	124.4

Literature stripe

literature stripe

Patent stripe

patents stripe