CID 70697712

1422955-31-4

Structural Information

Molecular Formula
C12H6ClFN4O3
SMILES
C1=CC2=NON=C2C(=C1NC3=CC(=CC(=C3)Cl)F)[N+](=O)[O-]
InChI
InChI=1S/C12H6ClFN4O3/c13-6-3-7(14)5-8(4-6)15-10-2-1-9-11(17-21-16-9)12(10)18(19)20/h1-5,15H
InChIKey
CDQUJZKBRAFWNG-UHFFFAOYSA-N
Compound name
N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

43
Patents

308.01126 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.018536 161.8
[M+Na]+ 331.000478 172.5
[M-H]- 307.003984 167.3
[M+NH4]+ 326.045083 175.1
[M+K]+ 346.974418 164.0
[M+H-H2O]+ 291.008520 157.3
[M+HCOO]- 353.009461 181.5
[M+CH3COO]- 367.025111 198.2
[M+Na-2H]- 328.985926 171.1
[M]+ 308.01071142 164.8
[M]- 308.01180858 164.8
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