CID 175045

72364-91-1

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]+ 228.07675 150.0
[M+Na]+ 250.05869 162.6
[M-H]- 226.06219 151.4
[M+NH4]+ 245.10329 168.1
[M+K]+ 266.03263 157.2
[M+H-H2O]+ 210.06673 142.8
[M+HCOO]- 272.06767 167.8
[M+CH3COO]- 286.08332 162.7
[M+Na-2H]- 248.04414 154.8
[M]+ 227.06892 151.1
[M]- 227.07002 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.