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

66
Patents

163.03818 Da
Monoisotopic Mass

1.7
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

No literature data available for this compound.

Patent stripe

patents stripe