CID 2733315

3-isocyanatobenzonitrile

Structural Information

Molecular Formula
C8H4N2O
SMILES
C1=CC(=CC(=C1)N=C=O)C#N
InChI
InChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
InChIKey
NZHPVPMRNASEQK-UHFFFAOYSA-N
Compound name
3-isocyanatobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1279
Patents

144.03236 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.039636 129.1
[M+Na]+ 167.021578 139.9
[M-H]- 143.025084 133.9
[M+NH4]+ 162.066183 148.7
[M+K]+ 182.995518 137.3
[M+H-H2O]+ 127.029620 116.7
[M+HCOO]- 189.030561 153.0
[M+CH3COO]- 203.046211 190.3
[M+Na-2H]- 165.007026 137.0
[M]+ 144.03181142 124.8
[M]- 144.03290858 124.8
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