CID 45073618

2-chloro-3-fluoro-6-nitroaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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

No literature data available for this compound.

Patent stripe

patents stripe