CID 16228659

4-fluoro-2-isocyanatobenzonitrile

Structural Information

Molecular Formula
C8H3FN2O
SMILES
C1=CC(=C(C=C1F)N=C=O)C#N
InChI
InChI=1S/C8H3FN2O/c9-7-2-1-6(4-10)8(3-7)11-5-12/h1-3H
InChIKey
JIMLHNPSLMYHPN-UHFFFAOYSA-N
Compound name
4-fluoro-2-isocyanatobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

162.02293 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.03021 129.4
[M+Na]+ 185.01215 141.0
[M-H]- 161.01565 133.2
[M+NH4]+ 180.05675 148.6
[M+K]+ 200.98609 138.2
[M+H-H2O]+ 145.02019 116.3
[M+HCOO]- 207.02113 152.4
[M+CH3COO]- 221.03678 193.8
[M+Na-2H]- 182.99760 136.3
[M]+ 162.02238 124.5
[M]- 162.02348 124.5
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

No patent data available for this compound.