PubChemLite - 126210-25-1 (C9H15N3O5)

Structural Information

Molecular Formula

C₉H₁₅N₃O₅

SMILES

CC1(O[C@H]2[C@@H]([C@@H](O[C@]2(O1)CO)CN=[N+]=[N-])O)C

InChI

InChI=1S/C9H15N3O5/c1-8(2)16-7-6(14)5(3-11-12-10)15-9(7,4-13)17-8/h5-7,13-14H,3-4H2,1-2H3/t5-,6+,7-,9-/m0/s1

InChIKey

ONUPUTISMDMKFY-XQXXSGGOSA-N

Compound name

(3aS,5S,6R,6aS)-5-(azidomethyl)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	246.10845	147.3
[M+Na]+	268.09039	154.2
[M-H]-	244.09389	153.6
[M+NH4]+	263.13499	167.7
[M+K]+	284.06433	151.3
[M+H-H2O]+	228.09843	149.1
[M+HCOO]-	290.09937	170.1
[M+CH3COO]-	304.11502	189.0
[M+Na-2H]-	266.07584	159.1
[M]+	245.10062	148.0
[M]-	245.10172	148.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

246.10845

147.3

[M+Na]+

268.09039

154.2

[M-H]-

244.09389

153.6

[M+NH4]+

263.13499

167.7

[M+K]+

284.06433

151.3

[M+H-H2O]+

228.09843

149.1

[M+HCOO]-

290.09937

170.1

[M+CH3COO]-

304.11502

189.0

[M+Na-2H]-

266.07584

159.1

[M]+

245.10062

148.0

[M]-

245.10172

148.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

126210-25-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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