CID 3782733

4-fluoro-5-nitrobenzene-1,2-diamine

Structural Information

Molecular Formula
C6H6FN3O2
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])F)N)N
InChI
InChI=1S/C6H6FN3O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,8-9H2
InChIKey
QZNALIMEKAACKP-UHFFFAOYSA-N
Compound name
4-fluoro-5-nitrobenzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

71
Patents

171.0444 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.051676 127.6
[M+Na]+ 194.033618 136.2
[M-H]- 170.037124 130.0
[M+NH4]+ 189.078223 146.5
[M+K]+ 210.007558 129.9
[M+H-H2O]+ 154.041660 125.6
[M+HCOO]- 216.042601 154.0
[M+CH3COO]- 230.058251 177.7
[M+Na-2H]- 192.019066 134.2
[M]+ 171.04385142 121.8
[M]- 171.04494858 121.8
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