CID 4600715

4-(methylamino)-3-nitrobenzonitrile

Structural Information

Molecular Formula
C8H7N3O2
SMILES
CNC1=C(C=C(C=C1)C#N)[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O2/c1-10-7-3-2-6(5-9)4-8(7)11(12)13/h2-4,10H,1H3
InChIKey
KTWMUUHEGDUZCG-UHFFFAOYSA-N
Compound name
4-(methylamino)-3-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

177.05383 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 138.0
[M+Na]+ 200.04305 150.1
[M+NH4]+ 195.08765 142.6
[M+K]+ 216.01699 143.4
[M-H]- 176.04655 134.3
[M+Na-2H]- 198.02850 141.9
[M]+ 177.05328 137.7
[M]- 177.05438 137.7
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

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