CID 21208

5131-58-8

Structural Information

Molecular Formula
C6H7N3O2
SMILES
C1=CC(=C(C=C1N)N)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2
InChIKey
DPIZKMGPXNXSGL-UHFFFAOYSA-N
Compound name
4-nitrobenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

2310
Patents

153.05383 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.06111 125.4
[M+Na]+ 176.04305 133.1
[M-H]- 152.04655 128.9
[M+NH4]+ 171.08765 144.9
[M+K]+ 192.01699 127.3
[M+H-H2O]+ 136.05109 124.2
[M+HCOO]- 198.05203 152.9
[M+CH3COO]- 212.06768 173.8
[M+Na-2H]- 174.02850 133.3
[M]+ 153.05328 120.4
[M]- 153.05438 120.4
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