CID 5483097

N-methyl-3-nitro-p-phenylenediamine

Structural Information

Molecular Formula
C7H9N3O2
SMILES
CNC1=CC(=C(C=C1)N)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O2/c1-9-5-2-3-6(8)7(4-5)10(11)12/h2-4,9H,8H2,1H3
InChIKey
XSHZMHVULBOPDY-UHFFFAOYSA-N
Compound name
4-N-methyl-2-nitrobenzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

827
Patents

167.06947 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.076746 129.9
[M+Na]+ 190.058688 137.1
[M-H]- 166.062194 133.7
[M+NH4]+ 185.103293 149.0
[M+K]+ 206.032628 131.4
[M+H-H2O]+ 150.066730 128.5
[M+HCOO]- 212.067671 157.7
[M+CH3COO]- 226.083321 177.6
[M+Na-2H]- 188.044136 138.2
[M]+ 167.06892142 126.2
[M]- 167.07001858 126.2
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