CID 3420025

1-n-methyl-4-nitrobenzene-1,2-diamine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

261
Patents

167.06947 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.07675 129.9
[M+Na]+ 190.05869 137.1
[M-H]- 166.06219 133.7
[M+NH4]+ 185.10329 149.0
[M+K]+ 206.03263 131.4
[M+H-H2O]+ 150.06673 128.5
[M+HCOO]- 212.06767 157.7
[M+CH3COO]- 226.08332 177.6
[M+Na-2H]- 188.04414 138.2
[M]+ 167.06892 126.2
[M]- 167.07002 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