CID 533911

5-chloro-4-nitro-2,1,3-benzoxadiazole

Structural Information

Molecular Formula
C6H2ClN3O3
SMILES
C1=CC2=NON=C2C(=C1Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H2ClN3O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H
InChIKey
JJXNKZYCHQVCND-UHFFFAOYSA-N
Compound name
5-chloro-4-nitro-2,1,3-benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

82
Patents

198.97847 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.98575 133.1
[M+Na]+ 221.96769 144.7
[M-H]- 197.97119 136.6
[M+NH4]+ 217.01229 151.4
[M+K]+ 237.94163 138.7
[M+H-H2O]+ 181.97573 131.6
[M+HCOO]- 243.97667 153.6
[M+CH3COO]- 257.99232 174.5
[M+Na-2H]- 219.95314 144.6
[M]+ 198.97792 137.1
[M]- 198.97902 137.1
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