CID 5383481

399-25-7

Structural Information

Molecular Formula
C8H6FNO2
SMILES
C1=CC=C(C(=C1)/C=C/[N+](=O)[O-])F
InChI
InChI=1S/C8H6FNO2/c9-8-4-2-1-3-7(8)5-6-10(11)12/h1-6H/b6-5+
InChIKey
NKZSNHAEWKEFNE-AATRIKPKSA-N
Compound name
1-fluoro-2-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

167.03825 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04553 130.1
[M+Na]+ 190.02747 138.2
[M-H]- 166.03097 132.8
[M+NH4]+ 185.07207 150.0
[M+K]+ 206.00141 131.9
[M+H-H2O]+ 150.03551 128.4
[M+HCOO]- 212.03645 155.4
[M+CH3COO]- 226.05210 171.8
[M+Na-2H]- 188.01292 138.2
[M]+ 167.03770 127.1
[M]- 167.03880 127.1
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