CID 11804883

3-azidobenzonitrile

Structural Information

Molecular Formula
C7H4N4
SMILES
C1=CC(=CC(=C1)N=[N+]=[N-])C#N
InChI
InChI=1S/C7H4N4/c8-5-6-2-1-3-7(4-6)10-11-9/h1-4H
InChIKey
IVJUVUZQLYKATC-UHFFFAOYSA-N
Compound name
3-azidobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

144.0436 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.05088 133.4
[M+Na]+ 167.03282 142.7
[M-H]- 143.03632 138.8
[M+NH4]+ 162.07742 152.3
[M+K]+ 183.00676 136.7
[M+H-H2O]+ 127.04086 124.3
[M+HCOO]- 189.04180 160.3
[M+CH3COO]- 203.05745 190.5
[M+Na-2H]- 165.01827 143.3
[M]+ 144.04305 125.9
[M]- 144.04415 125.9
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

No patent data available for this compound.