CID 4459710

3-bromo-2,4,6-trimethylphenyl isocyanate

Structural Information

Molecular Formula

C₁₀H₁₀BrNO

SMILES

CC1=CC(=C(C(=C1N=C=O)C)Br)C

InChI

InChI=1S/C10H10BrNO/c1-6-4-7(2)10(12-5-13)8(3)9(6)11/h4H,1-3H3

InChIKey

PXIWEPBSGPAODI-UHFFFAOYSA-N

Compound name

2-bromo-4-isocyanato-1,3,5-trimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 238.99458 Da
Monoisotopic Mass: 4.5
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]+	240.001856	139.8
[M+Na]+	261.983798	153.6
[M-H]-	237.987304	148.4
[M+NH4]+	257.028403	162.4
[M+K]+	277.957738	142.4
[M+H-H2O]+	221.991840	139.6
[M+HCOO]-	283.992781	164.4
[M+CH3COO]-	298.008431	195.7
[M+Na-2H]-	259.969246	146.6
[M]+	238.99403142	161.0
[M]-	238.99512858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe