CID 83130

6-chloro-4-nitro-1h-benzotriazole

Structural Information

Molecular Formula
C6H3ClN4O2
SMILES
C1=C(C=C(C2=NNN=C21)[N+](=O)[O-])Cl
InChI
InChI=1S/C6H3ClN4O2/c7-3-1-4-6(9-10-8-4)5(2-3)11(12)13/h1-2H,(H,8,9,10)
InChIKey
HRBBUEDJKCLTQE-UHFFFAOYSA-N
Compound name
6-chloro-4-nitro-2H-benzotriazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

289
Patents

197.99445 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.00173 133.5
[M+Na]+ 220.98367 144.7
[M-H]- 196.98717 133.7
[M+NH4]+ 216.02827 151.1
[M+K]+ 236.95761 136.3
[M+H-H2O]+ 180.99171 131.3
[M+HCOO]- 242.99265 152.0
[M+CH3COO]- 257.00830 172.5
[M+Na-2H]- 218.96912 144.1
[M]+ 197.99390 134.1
[M]- 197.99500 134.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe