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]+ 222.95017 133.9
[M+Na]+ 244.93211 148.4
[M-H]- 220.93561 139.9
[M+NH4]+ 239.97671 154.0
[M+K]+ 260.90605 136.9
[M+H-H2O]+ 204.94015 126.7
[M+HCOO]- 266.94109 157.3
[M+CH3COO]- 280.95674 200.1
[M+Na-2H]- 242.91756 142.2
[M]+ 221.94234 146.7
[M]- 221.94344 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.