CID 517835

5-chloro-4-fluoro-2-nitroaniline

Structural Information

Molecular Formula
C6H4ClFN2O2
SMILES
C1=C(C(=CC(=C1Cl)F)[N+](=O)[O-])N
InChI
InChI=1S/C6H4ClFN2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
InChIKey
VRJKEIWZSOHDOH-UHFFFAOYSA-N
Compound name
5-chloro-4-fluoro-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

165
Patents

189.99454 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.00182 131.6
[M+Na]+ 212.98376 141.5
[M-H]- 188.98726 134.1
[M+NH4]+ 208.02836 151.2
[M+K]+ 228.95770 133.9
[M+H-H2O]+ 172.99180 131.2
[M+HCOO]- 234.99274 153.0
[M+CH3COO]- 249.00839 177.4
[M+Na-2H]- 210.96921 138.1
[M]+ 189.99399 129.7
[M]- 189.99509 129.7
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