CID 453504

9-chloro-tibo

Structural Information

Molecular Formula
C16H20ClN3O
SMILES
C[C@H]1CN2C3=C(CN1CC=C(C)C)C=C(C=C3NC2=O)Cl
InChI
InChI=1S/C16H20ClN3O/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey
FRCNLKVXRALXMC-NSHDSACASA-N
Compound name
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-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

10
References

4
Patents

305.1295 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13678 170.9
[M+Na]+ 328.11872 182.0
[M-H]- 304.12222 172.4
[M+NH4]+ 323.16332 186.5
[M+K]+ 344.09266 178.3
[M+H-H2O]+ 288.12676 163.0
[M+HCOO]- 350.12770 181.8
[M+CH3COO]- 364.14335 181.3
[M+Na-2H]- 326.10417 172.2
[M]+ 305.12895 171.7
[M]- 305.13005 171.7
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