CID 16213615

171916-75-9

Structural Information

Molecular Formula
C9H12BrN3O3
SMILES
CC1(O[C@H]2[C@@H]([C@H](C=C([C@H]2O1)Br)N=[N+]=[N-])O)C
InChI
InChI=1S/C9H12BrN3O3/c1-9(2)15-7-4(10)3-5(12-13-11)6(14)8(7)16-9/h3,5-8,14H,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKey
PRQOGQGZCPGPSH-OSMVPFSASA-N
Compound name
(3aS,4R,5S,7aS)-5-azido-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

289.0062 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.01348 157.3
[M+Na]+ 311.99542 167.9
[M-H]- 287.99892 166.6
[M+NH4]+ 307.04002 178.1
[M+K]+ 327.96936 154.9
[M+H-H2O]+ 272.00346 161.2
[M+HCOO]- 334.00440 179.0
[M+CH3COO]- 348.02005 197.3
[M+Na-2H]- 309.98087 167.5
[M]+ 289.00565 174.8
[M]- 289.00675 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe