CID 2769627

5-bromo-1-chloro-2-isocyanato-3-methylbenzene

Structural Information

Molecular Formula
C8H5BrClNO
SMILES
CC1=CC(=CC(=C1N=C=O)Cl)Br
InChI
InChI=1S/C8H5BrClNO/c1-5-2-6(9)3-7(10)8(5)11-4-12/h2-3H,1H3
InChIKey
MBFMISAQCUPLSD-UHFFFAOYSA-N
Compound name
5-bromo-1-chloro-2-isocyanato-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

244.9243 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.931576 137.5
[M+Na]+ 267.913518 152.3
[M-H]- 243.917024 145.8
[M+NH4]+ 262.958123 160.5
[M+K]+ 283.887458 139.4
[M+H-H2O]+ 227.921560 138.3
[M+HCOO]- 289.922501 158.3
[M+CH3COO]- 303.938151 192.5
[M+Na-2H]- 265.898966 145.6
[M]+ 244.92375142 159.5
[M]- 244.92484858 159.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe