CID 578881

5,7-dichloro-4-nitro-2,1,3-benzoxadiazole

Structural Information

Molecular Formula
C6HCl2N3O3
SMILES
C1=C(C2=NON=C2C(=C1Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C6HCl2N3O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H
InChIKey
SCVFVTLATGCDGT-UHFFFAOYSA-N
Compound name
5,7-dichloro-4-nitro-2,1,3-benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

232.9395 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.94678 140.9
[M+Na]+ 255.92872 153.1
[M-H]- 231.93222 143.6
[M+NH4]+ 250.97332 158.2
[M+K]+ 271.90266 146.2
[M+H-H2O]+ 215.93676 140.0
[M+HCOO]- 277.93770 155.9
[M+CH3COO]- 291.95335 180.4
[M+Na-2H]- 253.91417 150.5
[M]+ 232.93895 146.1
[M]- 232.94005 146.1
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