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: 119
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]+	252.960726	138.8
[M+Na]+	274.942668	152.0
[M-H]-	250.946174	148.3
[M+NH4]+	269.987273	160.6
[M+K]+	290.916608	140.9
[M+H-H2O]+	234.950710	137.4
[M+HCOO]-	296.951651	166.5
[M+CH3COO]-	310.967301	198.5
[M+Na-2H]-	272.928116	147.5
[M]+	251.95290142	160.2
[M]-	251.95399858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe