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

47
Patents

128.03745 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.04473 148.2
[M+Na]+ 151.02667 158.6
[M-H]- 127.03017 151.0
[M+NH4]+ 146.07127 162.1
[M+K]+ 167.00061 151.3
[M+H-H2O]+ 111.03471 137.0
[M+HCOO]- 173.03565 161.1
[M+CH3COO]- 187.05130 202.1
[M+Na-2H]- 149.01212 152.2
[M]+ 128.03690 137.7
[M]- 128.03800 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