CID 465282

Schembl9696895

Structural Information

Molecular Formula
C11H12ClN3O
SMILES
C[C@H]1CN2C3=C(CN1)C=C(C=C3NC2=O)Cl
InChI
InChI=1S/C11H12ClN3O/c1-6-5-15-10-7(4-13-6)2-8(12)3-9(10)14-11(15)16/h2-3,6,13H,4-5H2,1H3,(H,14,16)/t6-/m0/s1
InChIKey
AXFWLGOWUVPEFD-LURJTMIESA-N
Compound name
(11S)-6-chloro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

237.0669 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07418 150.2
[M+Na]+ 260.05612 162.1
[M-H]- 236.05962 150.7
[M+NH4]+ 255.10072 167.5
[M+K]+ 276.03006 158.7
[M+H-H2O]+ 220.06416 142.9
[M+HCOO]- 282.06510 162.1
[M+CH3COO]- 296.08075 161.8
[M+Na-2H]- 258.04157 155.4
[M]+ 237.06635 148.7
[M]- 237.06745 148.7
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