CID 9708

3-chloro-4-fluoroaniline

Structural Information

Molecular Formula
C6H5ClFN
SMILES
C1=CC(=C(C=C1N)Cl)F
InChI
InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
InChIKey
YSEMCVGMNUUNRK-UHFFFAOYSA-N
Compound name
3-chloro-4-fluoroaniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

5322
Patents

145.00946 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.01674 122.5
[M+Na]+ 167.99868 133.1
[M-H]- 144.00218 125.1
[M+NH4]+ 163.04328 144.8
[M+K]+ 183.97262 129.1
[M+H-H2O]+ 128.00672 117.7
[M+HCOO]- 190.00766 142.9
[M+CH3COO]- 204.02331 175.2
[M+Na-2H]- 165.98413 129.2
[M]+ 145.00891 121.2
[M]- 145.01001 121.2
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