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

58
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 140.5
[M+Na]+ 200.04305 149.7
[M-H]- 176.04655 143.9
[M+NH4]+ 195.08765 157.6
[M+K]+ 216.01699 144.0
[M+H-H2O]+ 160.05109 132.2
[M+HCOO]- 222.05203 163.2
[M+CH3COO]- 236.06768 190.5
[M+Na-2H]- 198.02850 147.5
[M]+ 177.05328 133.8
[M]- 177.05438 133.8
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