CID 80533

4-nitro-1h-1,2,3-benzotriazole

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4574
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 126.1
[M+Na]+ 187.02265 140.1
[M+NH4]+ 182.06725 133.7
[M+K]+ 202.99659 139.2
[M-H]- 163.02615 127.4
[M+Na-2H]- 185.00810 132.8
[M]+ 164.03288 128.1
[M]- 164.03398 128.1
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