CID 12454245

2784-96-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
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

No literature data available for this compound.

Patent stripe

patents stripe