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

39
Patents

244.9243 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.93158 137.5
[M+Na]+ 267.91352 152.3
[M-H]- 243.91702 145.8
[M+NH4]+ 262.95812 160.5
[M+K]+ 283.88746 139.4
[M+H-H2O]+ 227.92156 138.3
[M+HCOO]- 289.92250 158.3
[M+CH3COO]- 303.93815 192.5
[M+Na-2H]- 265.89897 145.6
[M]+ 244.92375 159.5
[M]- 244.92485 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