CID 4147925

55206-98-9

Structural Information

Molecular Formula

C₉H₅BrN₂O₂

SMILES

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

InChI

InChI=1S/C9H5BrN2O2/c1-6-2-7(10)9(12-5-14)3-8(6)11-4-13/h2-3H,1H3

InChIKey

XJVHGKZBKJPGIJ-UHFFFAOYSA-N

Compound name

1-bromo-2,4-diisocyanato-5-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 251.95345 Da
Monoisotopic Mass: 4.6
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]+	252.96073	143.4
[M+Na]+	274.94267	146.8
[M+NH4]+	269.98727	147.4
[M+K]+	290.91661	146.3
[M-H]-	250.94617	144.7
[M+Na-2H]-	272.92812	147.3
[M]+	251.95290	142.9
[M]-	251.95400	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe