CID 61301

5-nitrobenzotriazole

Structural Information

Molecular Formula
C6H4N4O2
SMILES
C1=CC2=NNN=C2C=C1[N+](=O)[O-]
InChI
InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
InChIKey
AOCDQWRMYHJTMY-UHFFFAOYSA-N
Compound name
5-nitro-2H-benzotriazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

4564
Patents

164.03343 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04071 126.3
[M+Na]+ 187.02265 136.3
[M-H]- 163.02615 126.7
[M+NH4]+ 182.06725 144.3
[M+K]+ 202.99659 129.4
[M+H-H2O]+ 147.03069 123.5
[M+HCOO]- 209.03163 149.7
[M+CH3COO]- 223.04728 167.5
[M+Na-2H]- 185.00810 138.4
[M]+ 164.03288 124.8
[M]- 164.03398 124.8
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