CID 465245

Tibo, 9cl-5-ipr deriv.

Structural Information

Molecular Formula
C13H16ClN3O
SMILES
CC(C)[C@H]1CN2C3=C(CN1)C=C(C=C3NC2=O)Cl
InChI
InChI=1S/C13H16ClN3O/c1-7(2)11-6-17-12-8(5-15-11)3-9(14)4-10(12)16-13(17)18/h3-4,7,11,15H,5-6H2,1-2H3,(H,16,18)/t11-/m1/s1
InChIKey
ALFZPAWCNXVOHG-LLVKDONJSA-N
Compound name
(11S)-6-chloro-11-propan-2-yl-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

0
Patents

265.09818 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10546 158.3
[M+Na]+ 288.08740 169.1
[M-H]- 264.09090 158.7
[M+NH4]+ 283.13200 174.6
[M+K]+ 304.06134 165.9
[M+H-H2O]+ 248.09544 150.9
[M+HCOO]- 310.09638 168.7
[M+CH3COO]- 324.11203 169.0
[M+Na-2H]- 286.07285 161.6
[M]+ 265.09763 156.9
[M]- 265.09873 156.9
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

No patent data available for this compound.