CID 138676118

3-ethynyl-2,4-difluoroaniline

Structural Information

Molecular Formula
C8H5F2N
SMILES
C#CC1=C(C=CC(=C1F)N)F
InChI
InChI=1S/C8H5F2N/c1-2-5-6(9)3-4-7(11)8(5)10/h1,3-4H,11H2
InChIKey
QCCGEUXXCJVBLL-UHFFFAOYSA-N
Compound name
3-ethynyl-2,4-difluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

153.039 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04628 125.9
[M+Na]+ 176.02822 137.9
[M-H]- 152.03172 126.1
[M+NH4]+ 171.07282 144.7
[M+K]+ 192.00216 133.7
[M+H-H2O]+ 136.03626 113.5
[M+HCOO]- 198.03720 143.5
[M+CH3COO]- 212.05285 187.9
[M+Na-2H]- 174.01367 129.9
[M]+ 153.03845 116.9
[M]- 153.03955 116.9
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