CID 3050524

Brn 0616960

Structural Information

Molecular Formula
C11H10ClN3O
SMILES
CC1=NC2=C3N1CCC(=O)NC3=CC(=C2)Cl
InChI
InChI=1S/C11H10ClN3O/c1-6-13-8-4-7(12)5-9-11(8)15(6)3-2-10(16)14-9/h4-5H,2-3H2,1H3,(H,14,16)
InChIKey
BSIMLQQHKHRWOM-UHFFFAOYSA-N
Compound name
6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.05124 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.058516 149.0
[M+Na]+ 258.040458 161.3
[M-H]- 234.043964 150.8
[M+NH4]+ 253.085063 167.0
[M+K]+ 274.014398 158.6
[M+H-H2O]+ 218.048500 141.4
[M+HCOO]- 280.049441 162.3
[M+CH3COO]- 294.065091 161.3
[M+Na-2H]- 256.025906 154.7
[M]+ 235.05069142 149.1
[M]- 235.05178858 149.1
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.