CID 3815974

1-(3,4-difluorophenyl)ethanamine

Structural Information

Molecular Formula
C8H9F2N
SMILES
CC(C1=CC(=C(C=C1)F)F)N
InChI
InChI=1S/C8H9F2N/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5H,11H2,1H3
InChIKey
AESHLRAPTJZOJL-UHFFFAOYSA-N
Compound name
1-(3,4-difluorophenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

271
Patents

157.07031 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.07759 128.8
[M+Na]+ 180.05953 137.5
[M-H]- 156.06303 130.0
[M+NH4]+ 175.10413 149.6
[M+K]+ 196.03347 135.1
[M+H-H2O]+ 140.06757 121.8
[M+HCOO]- 202.06851 151.0
[M+CH3COO]- 216.08416 181.0
[M+Na-2H]- 178.04498 133.0
[M]+ 157.06976 124.4
[M]- 157.07086 124.4
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