CID 88085

1-(diazomethyl)-4-nitrobenzene

Structural Information

Molecular Formula
C7H5N3O2
SMILES
C1=CC(=CC=C1C=[N+]=[N-])[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O2/c8-9-5-6-1-3-7(4-2-6)10(11)12/h1-5H
InChIKey
MNGYXDOGPIDUNU-UHFFFAOYSA-N
Compound name
1-(diazomethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

163.03818 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.045456 132.3
[M+Na]+ 186.027398 139.1
[M-H]- 162.030904 137.4
[M+NH4]+ 181.072003 151.2
[M+K]+ 202.001338 128.9
[M+H-H2O]+ 146.035440 135.1
[M+HCOO]- 208.036381 161.9
[M+CH3COO]- 222.052031 171.9
[M+Na-2H]- 184.012846 143.5
[M]+ 163.03763142 127.6
[M]- 163.03872858 127.6
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