CID 13606

Isocyanobenzene

Structural Information

Molecular Formula
C7H5N
SMILES
[C-]#[N+]C1=CC=CC=C1
InChI
InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H
InChIKey
RCIBIGQXGCBBCT-UHFFFAOYSA-N
Compound name
isocyanobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

1935
Patents

103.0422 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.04948 124.1
[M+Na]+ 126.03142 134.2
[M-H]- 102.03492 126.4
[M+NH4]+ 121.07602 144.1
[M+K]+ 142.00536 126.6
[M+H-H2O]+ 86.039460 117.3
[M+HCOO]- 148.04040 144.7
[M+CH3COO]- 162.05605 172.0
[M+Na-2H]- 124.01687 133.2
[M]+ 103.04165 115.2
[M]- 103.04275 115.2
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

patents stripe