CID 2759408

3-isocyanobenzonitrile

Structural Information

Molecular Formula
C8H4N2
SMILES
[C-]#[N+]C1=CC=CC(=C1)C#N
InChI
InChI=1S/C8H4N2/c1-10-8-4-2-3-7(5-8)6-9/h2-5H
InChIKey
BEWBGNAWQZLVMP-UHFFFAOYSA-N
Compound name
3-isocyanobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

128.03745 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.044726 148.2
[M+Na]+ 151.026668 158.6
[M-H]- 127.030174 151.0
[M+NH4]+ 146.071273 162.1
[M+K]+ 167.000608 151.3
[M+H-H2O]+ 111.034710 137.0
[M+HCOO]- 173.035651 161.1
[M+CH3COO]- 187.051301 202.1
[M+Na-2H]- 149.012116 152.2
[M]+ 128.03690142 137.7
[M]- 128.03799858 137.7
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

patents stripe