CID 3873366

2-isocyanobenzonitrile

Structural Information

Molecular Formula
C8H4N2
SMILES
[C-]#[N+]C1=CC=CC=C1C#N
InChI
InChI=1S/C8H4N2/c1-10-8-5-3-2-4-7(8)6-9/h2-5H
InChIKey
HTMWQSKIYNDFNU-UHFFFAOYSA-N
Compound name
2-isocyanobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

128.03745 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe