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]+ 232.108046 149.6
[M+Na]+ 254.089988 158.6
[M-H]- 230.093494 152.8
[M+NH4]+ 249.134593 166.8
[M+K]+ 270.063928 158.0
[M+H-H2O]+ 214.098030 141.6
[M+HCOO]- 276.098971 165.8
[M+CH3COO]- 290.114621 161.2
[M+Na-2H]- 252.075436 153.3
[M]+ 231.10022142 146.2
[M]- 231.10131858 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.