CID 175045

Brl 22321

Structural Information

Molecular Formula
C12H9N3O2
SMILES
CC1=CC2=C(C=C1C)C(=O)C3=NNN=C3C2=O
InChI
InChI=1S/C12H9N3O2/c1-5-3-7-8(4-6(5)2)12(17)10-9(11(7)16)13-15-14-10/h3-4H,1-2H3,(H,13,14,15)
InChIKey
ACMSQMLLTIBBEG-UHFFFAOYSA-N
Compound name
6,7-dimethyl-2H-benzo[f]benzotriazole-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

227.06947 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.076746 150.0
[M+Na]+ 250.058688 162.6
[M-H]- 226.062194 151.4
[M+NH4]+ 245.103293 168.1
[M+K]+ 266.032628 157.2
[M+H-H2O]+ 210.066730 142.8
[M+HCOO]- 272.067671 167.8
[M+CH3COO]- 286.083321 162.7
[M+Na-2H]- 248.044136 154.8
[M]+ 227.06892142 151.1
[M]- 227.07001858 151.1
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