PubChemLite - Refchem:675366 (C6H12O6)

Structural Information

Molecular Formula

C₆H₁₂O₆

SMILES

C(C(C(C(C(C=O)O)O)O)O)O

InChI

InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2

InChIKey

GZCGUPFRVQAUEE-UHFFFAOYSA-N

Compound name

2,3,4,5,6-pentahydroxyhexanal

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]+	181.07067	138.2
[M+Na]+	203.05261	142.3
[M-H]-	179.05611	131.4
[M+NH4]+	198.09721	154.0
[M+K]+	219.02655	142.0
[M+H-H2O]+	163.06065	133.7
[M+HCOO]-	225.06159	151.9
[M+CH3COO]-	239.07724	170.0
[M+Na-2H]-	201.03806	137.4
[M]+	180.06284	135.3
[M]-	180.06394	135.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

181.07067

138.2

[M+Na]+

203.05261

142.3

[M-H]-

179.05611

131.4

[M+NH4]+

198.09721

154.0

[M+K]+

219.02655

142.0

[M+H-H2O]+

163.06065

133.7

[M+HCOO]-

225.06159

151.9

[M+CH3COO]-

239.07724

170.0

[M+Na-2H]-

201.03806

137.4

[M]+

180.06284

135.3

[M]-

180.06394

135.3

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

Refchem:675366

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe