CID 6444313

Antazirine

Structural Information

Molecular Formula
C17H25Br2NO2
SMILES
COC(=O)[C@@H]1C(=N1)/C=C/CCCCCCCCCC=C(Br)Br
InChI
InChI=1S/C17H25Br2NO2/c1-22-17(21)16-14(20-16)12-10-8-6-4-2-3-5-7-9-11-13-15(18)19/h10,12-13,16H,2-9,11H2,1H3/b12-10+/t16-/m0/s1
InChIKey
KUIICVNFNJTIGS-TYZQSYOASA-N
Compound name
methyl (2S)-3-[(1E)-13,13-dibromotrideca-1,12-dienyl]-2H-azirine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

433.0252 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.03248 180.7
[M+Na]+ 456.01442 190.7
[M-H]- 432.01792 185.9
[M+NH4]+ 451.05902 191.4
[M+K]+ 471.98836 172.0
[M+H-H2O]+ 416.02246 185.8
[M+HCOO]- 478.02340 193.8
[M+CH3COO]- 492.03905 224.9
[M+Na-2H]- 453.99987 182.0
[M]+ 433.02465 218.6
[M]- 433.02575 218.6
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