CID 460857

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

Structural Information

Molecular Formula
C16H20IN3O
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)I)NC2=O
InChI
InChI=1S/C16H20IN3O/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
HJJDAPOEFQATIV-NSHDSACASA-N
Compound name
(11S)-7-iodo-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

4
References

0
Patents

397.06512 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.07240 165.3
[M+Na]+ 420.05434 168.2
[M-H]- 396.05784 160.7
[M+NH4]+ 415.09894 176.2
[M+K]+ 436.02828 171.2
[M+H-H2O]+ 380.06238 154.7
[M+HCOO]- 442.06332 176.2
[M+CH3COO]- 456.07897 172.1
[M+Na-2H]- 418.03979 156.9
[M]+ 397.06457 162.4
[M]- 397.06567 162.4
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.