CID 457616

3-chloro-5-fluorobenzylamine

Structural Information

Molecular Formula
C7H7ClFN
SMILES
C1=C(C=C(C=C1F)Cl)CN
InChI
InChI=1S/C7H7ClFN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2
InChIKey
XJCYOVBALKWQQC-UHFFFAOYSA-N
Compound name
(3-chloro-5-fluorophenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

99
Patents

159.0251 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.03238 127.3
[M+Na]+ 182.01432 137.4
[M-H]- 158.01782 129.6
[M+NH4]+ 177.05892 149.0
[M+K]+ 197.98826 133.1
[M+H-H2O]+ 142.02236 122.2
[M+HCOO]- 204.02330 147.3
[M+CH3COO]- 218.03895 178.2
[M+Na-2H]- 179.99977 133.4
[M]+ 159.02455 126.3
[M]- 159.02565 126.3
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