CID 595901

4-amino-3-nitrobenzonitrile

Structural Information

Molecular Formula
C7H5N3O2
SMILES
C1=CC(=C(C=C1C#N)[N+](=O)[O-])N
InChI
InChI=1S/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2
InChIKey
JAHADAZIDZMHOP-UHFFFAOYSA-N
Compound name
4-amino-3-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

873
Patents

163.03818 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.045456 137.1
[M+Na]+ 186.027398 146.7
[M-H]- 162.030904 140.2
[M+NH4]+ 181.072003 154.4
[M+K]+ 202.001338 140.9
[M+H-H2O]+ 146.035440 129.0
[M+HCOO]- 208.036381 159.6
[M+CH3COO]- 222.052031 187.0
[M+Na-2H]- 184.012846 143.6
[M]+ 163.03763142 129.1
[M]- 163.03872858 129.1
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