CID 386269

Nsc678011

Structural Information

Molecular Formula
C12H13N3O2
SMILES
CN1C(=O)CC2CCC(=O)N2C3=C1N=CC=C3
InChI
InChI=1S/C12H13N3O2/c1-14-11(17)7-8-4-5-10(16)15(8)9-3-2-6-13-12(9)14/h2-3,6,8H,4-5,7H2,1H3
InChIKey
QARUIXZYSAUIAU-UHFFFAOYSA-N
Compound name
9-methyl-2,9,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-3,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 149.6
[M+Na]+ 254.08999 158.6
[M-H]- 230.09349 152.8
[M+NH4]+ 249.13459 166.8
[M+K]+ 270.06393 158.0
[M+H-H2O]+ 214.09803 141.6
[M+HCOO]- 276.09897 165.8
[M+CH3COO]- 290.11462 161.2
[M+Na-2H]- 252.07544 153.3
[M]+ 231.10022 146.2
[M]- 231.10132 146.2
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.