CID 12715729

2-amino-6-nitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

163.03818 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.04546 137.1
[M+Na]+ 186.02740 146.7
[M-H]- 162.03090 140.2
[M+NH4]+ 181.07200 154.4
[M+K]+ 202.00134 140.9
[M+H-H2O]+ 146.03544 129.0
[M+HCOO]- 208.03638 159.6
[M+CH3COO]- 222.05203 187.0
[M+Na-2H]- 184.01285 143.6
[M]+ 163.03763 129.1
[M]- 163.03873 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

No literature data available for this compound.

Patent stripe

patents stripe