CID 3480062

4-bromo-2-(trifluoromethyl)phenyl isocyanate

Structural Information

Molecular Formula

C₈H₃BrF₃NO

SMILES

C1=CC(=C(C=C1Br)C(F)(F)F)N=C=O

InChI

InChI=1S/C8H3BrF3NO/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H

InChIKey

UZFHKVBCBXPKKE-UHFFFAOYSA-N

Compound name

4-bromo-1-isocyanato-2-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 264.935 Da
Monoisotopic Mass: 4.3
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]+	265.94228	145.4
[M+Na]+	287.92422	158.9
[M-H]-	263.92772	149.9
[M+NH4]+	282.96882	166.3
[M+K]+	303.89816	147.1
[M+H-H2O]+	247.93226	142.9
[M+HCOO]-	309.93320	166.1
[M+CH3COO]-	323.94885	195.2
[M+Na-2H]-	285.90967	152.9
[M]+	264.93445	161.2
[M]-	264.93555	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe