CID 50879210

4-bromo-5-chloro-2-methoxybenzonitrile

Structural Information

Molecular Formula
C8H5BrClNO
SMILES
COC1=CC(=C(C=C1C#N)Cl)Br
InChI
InChI=1S/C8H5BrClNO/c1-12-8-3-6(9)7(10)2-5(8)4-11/h2-3H,1H3
InChIKey
SWJSYMRZULXNOG-UHFFFAOYSA-N
Compound name
4-bromo-5-chloro-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.9243 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.93158 135.9
[M+Na]+ 267.91352 152.4
[M-H]- 243.91702 141.3
[M+NH4]+ 262.95812 156.4
[M+K]+ 283.88746 139.4
[M+H-H2O]+ 227.92156 130.7
[M+HCOO]- 289.92250 153.4
[M+CH3COO]- 303.93815 200.0
[M+Na-2H]- 265.89897 143.1
[M]+ 244.92375 151.3
[M]- 244.92485 151.3
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

No patent data available for this compound.