CID 72210

120826-42-8

Structural Information

Molecular Formula
C9H8IN5O3
SMILES
C1[C@@H]([C@H]2COC3=NC(=O)C(=CN3[C@@H]1O2)I)N=[N+]=[N-]
InChI
InChI=1S/C9H8IN5O3/c10-4-2-15-7-1-5(13-14-11)6(18-7)3-17-9(15)12-8(4)16/h2,5-7H,1,3H2/t5-,6+,7+/m0/s1
InChIKey
ZIJPHYKZPQZKAJ-RRKCRQDMSA-N
Compound name
(1R,10S,11S)-11-azido-4-iodo-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.9672 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.97448 159.9
[M+Na]+ 383.95642 161.4
[M-H]- 359.95992 160.3
[M+NH4]+ 379.00102 170.9
[M+K]+ 399.93036 165.3
[M+H-H2O]+ 343.96446 152.6
[M+HCOO]- 405.96540 177.3
[M+CH3COO]- 419.98105 205.5
[M+Na-2H]- 381.94187 160.1
[M]+ 360.96665 155.4
[M]- 360.96775 155.4
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.