CID 2735900

4-amino-2,5-difluorobenzonitrile

Structural Information

Molecular Formula
C7H4F2N2
SMILES
C1=C(C(=CC(=C1F)N)F)C#N
InChI
InChI=1S/C7H4F2N2/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2H,11H2
InChIKey
LAPGMTOHOQPDGI-UHFFFAOYSA-N
Compound name
4-amino-2,5-difluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

437
Patents

154.03426 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.041536 125.6
[M+Na]+ 177.023478 137.4
[M-H]- 153.026984 126.9
[M+NH4]+ 172.068083 144.6
[M+K]+ 192.997418 134.3
[M+H-H2O]+ 137.031520 112.6
[M+HCOO]- 199.032461 145.6
[M+CH3COO]- 213.048111 192.0
[M+Na-2H]- 175.008926 130.6
[M]+ 154.03371142 117.1
[M]- 154.03480858 117.1
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