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

53
Patents

177.05383 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.061106 140.5
[M+Na]+ 200.043048 149.7
[M-H]- 176.046554 143.9
[M+NH4]+ 195.087653 157.6
[M+K]+ 216.016988 144.0
[M+H-H2O]+ 160.051090 132.2
[M+HCOO]- 222.052031 163.2
[M+CH3COO]- 236.067681 190.5
[M+Na-2H]- 198.028496 147.5
[M]+ 177.05328142 133.8
[M]- 177.05437858 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