CID 65617

Reychler's acid

Structural Information

Molecular Formula

C₁₀H₁₆O₄S

SMILES

CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C

InChI

InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m1/s1

InChIKey

MIOPJNTWMNEORI-GMSGAONNSA-N

Compound name

[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 134
References: 23742
Patents: 232.07693 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

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]+	233.08421	150.6
[M+Na]+	255.06615	160.3
[M-H]-	231.06965	152.6
[M+NH4]+	250.11075	177.7
[M+K]+	271.04009	157.8
[M+H-H2O]+	215.07419	150.0
[M+HCOO]-	277.07513	164.6
[M+CH3COO]-	291.09078	183.4
[M+Na-2H]-	253.05160	155.1
[M]+	232.07638	154.7
[M]-	232.07748	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe