CID 11019398

3-(methylamino)-4-nitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

177.05383 Da
Monoisotopic Mass

1.9
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

No literature data available for this compound.

Patent stripe

patents stripe