CID 16768913

5-bromo-2-isocyanatobenzonitrile

Structural Information

Molecular Formula
C8H3BrN2O
SMILES
C1=CC(=C(C=C1Br)C#N)N=C=O
InChI
InChI=1S/C8H3BrN2O/c9-7-1-2-8(11-5-12)6(3-7)4-10/h1-3H
InChIKey
GYHCBYZXASLPMS-UHFFFAOYSA-N
Compound name
5-bromo-2-isocyanatobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.94289 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.950166 133.9
[M+Na]+ 244.932108 148.4
[M-H]- 220.935614 139.9
[M+NH4]+ 239.976713 154.0
[M+K]+ 260.906048 136.9
[M+H-H2O]+ 204.940150 126.7
[M+HCOO]- 266.941091 157.3
[M+CH3COO]- 280.956741 200.1
[M+Na-2H]- 242.917556 142.2
[M]+ 221.94234142 146.7
[M]- 221.94343858 146.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.