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

3
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

literature stripe

Patent stripe

patents stripe