Aquothol (C8H10O5)

Structural Information

Molecular Formula

C₈H₁₀O₅

SMILES

C1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)O)C(=O)O

InChI

InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5-,6+

InChIKey

GXEKYRXVRROBEV-FBXFSONDSA-N

Compound name

(1S,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

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]+	187.060106	137.4
[M+Na]+	209.042048	144.3
[M-H]-	185.045554	138.5
[M+NH4]+	204.086653	159.4
[M+K]+	225.015988	144.2
[M+H-H2O]+	169.050090	134.7
[M+HCOO]-	231.051031	154.3
[M+CH3COO]-	245.066681	176.3
[M+Na-2H]-	207.027496	139.3
[M]+	186.05228142	137.1
[M]-	186.05337858	137.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

187.060106

137.4

[M+Na]+

209.042048

144.3

[M-H]-

185.045554

138.5

[M+NH4]+

204.086653

159.4

[M+K]+

225.015988

144.2

[M+H-H2O]+

169.050090

134.7

[M+HCOO]-

231.051031

154.3

[M+CH3COO]-

245.066681

176.3

[M+Na-2H]-

207.027496

139.3

[M]+

186.05228142

137.1

[M]-

186.05337858

137.1

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

Aquothol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe