CID 465263

Chembl420740

Structural Information

Molecular Formula
C16H20ClN3O
SMILES
CC1C2=C(C=CC3=C2N(CCN1CC=C(C)C)C(=O)N3)Cl
InChI
InChI=1S/C16H20ClN3O/c1-10(2)6-7-19-8-9-20-15-13(18-16(20)21)5-4-12(17)14(15)11(19)3/h4-6,11H,7-9H2,1-3H3,(H,18,21)
InChIKey
ZFXNHNQNBOUIHU-UHFFFAOYSA-N
Compound name
7-chloro-9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
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

No patent data available for this compound.