CID 25712

13114-87-9

Structural Information

Molecular Formula

C₈H₇F₃N₂O

SMILES

C1=CC(=CC(=C1)NC(=O)N)C(F)(F)F

InChI

InChI=1S/C8H7F3N2O/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)

InChIKey

FQEIBEOBXKJAMZ-UHFFFAOYSA-N

Compound name

[3-(trifluoromethyl)phenyl]urea

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 549
Patents: 204.05104 Da
Monoisotopic Mass: 2.3
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]+	205.05832	141.5
[M+Na]+	227.04026	148.7
[M+NH4]+	222.08486	146.5
[M+K]+	243.01420	144.9
[M-H]-	203.04376	138.8
[M+Na-2H]-	225.02571	145.4
[M]+	204.05049	141.2
[M]-	204.05159	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe