CID 504492

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

Structural Information

Molecular Formula
C17H22BrN3O
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC(C)(C)C=C)Br)NC2=O
InChI
InChI=1S/C17H22BrN3O/c1-5-17(3,4)10-20-9-12-13(18)6-7-14-15(12)21(8-11(20)2)16(22)19-14/h5-7,11H,1,8-10H2,2-4H3,(H,19,22)/t11-/m0/s1
InChIKey
VXOODBFEZRAALI-NSHDSACASA-N
Compound name
(11S)-7-bromo-10-(2,2-dimethylbut-3-enyl)-11-methyl-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

1
References

0
Patents

363.09464 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.10192 180.1
[M+Na]+ 386.08386 192.4
[M-H]- 362.08736 184.6
[M+NH4]+ 381.12846 196.3
[M+K]+ 402.05780 182.5
[M+H-H2O]+ 346.09190 179.0
[M+HCOO]- 408.09284 192.5
[M+CH3COO]- 422.10849 212.6
[M+Na-2H]- 384.06931 184.1
[M]+ 363.09409 197.2
[M]- 363.09519 197.2
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.