CID 460855

Bromo-methyl-(3-methylbut-2-enyl)[?]one

Structural Information

Molecular Formula
C16H20BrN3O
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)Br)NC2=O
InChI
InChI=1S/C16H20BrN3O/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey
ITKJFOOGOHTXFJ-NSHDSACASA-N
Compound name
(11S)-7-bromo-11-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

6
References

3
Patents

349.07898 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.08626 173.3
[M+Na]+ 372.06820 185.5
[M-H]- 348.07170 177.8
[M+NH4]+ 367.11280 190.0
[M+K]+ 388.04214 175.8
[M+H-H2O]+ 332.07624 171.9
[M+HCOO]- 394.07718 186.7
[M+CH3COO]- 408.09283 185.2
[M+Na-2H]- 370.05365 176.2
[M]+ 349.07843 190.0
[M]- 349.07953 190.0
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