CID 4338850

19005-63-1

Structural Information

Molecular Formula
C9H9N3O2
SMILES
CN(C)C1=C(C=C(C=C1)C#N)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O2/c1-11(2)8-4-3-7(6-10)5-9(8)12(13)14/h3-5H,1-2H3
InChIKey
ROVUKLFPIVOWOP-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-3-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

191.06947 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.076746 144.7
[M+Na]+ 214.058688 153.6
[M-H]- 190.062194 149.2
[M+NH4]+ 209.103293 161.8
[M+K]+ 230.032628 148.8
[M+H-H2O]+ 174.066730 135.9
[M+HCOO]- 236.067671 167.5
[M+CH3COO]- 250.083321 196.4
[M+Na-2H]- 212.044136 150.5
[M]+ 191.06892142 139.3
[M]- 191.07001858 139.3
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