CID 2724818

2-chloro-4-fluoro-5-methylaniline

Structural Information

Molecular Formula
C7H7ClFN
SMILES
CC1=CC(=C(C=C1F)Cl)N
InChI
InChI=1S/C7H7ClFN/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,10H2,1H3
InChIKey
OXINUINVVAJJSE-UHFFFAOYSA-N
Compound name
2-chloro-4-fluoro-5-methylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

151
Patents

159.0251 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.032376 127.0
[M+Na]+ 182.014318 138.1
[M-H]- 158.017824 129.7
[M+NH4]+ 177.058923 149.0
[M+K]+ 197.988258 133.8
[M+H-H2O]+ 142.022360 122.2
[M+HCOO]- 204.023301 147.0
[M+CH3COO]- 218.038951 179.4
[M+Na-2H]- 179.999766 132.4
[M]+ 159.02455142 126.4
[M]- 159.02564858 126.4
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