CID 441088

Cis-2,3-dihydroxy-2,3-dihydro-p-cumate

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

CC(C)C1=CC=C([C@H]([C@H]1O)O)C(=O)O

InChI

InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1

InChIKey

BUZNWVREDOAOGD-DTWKUNHWSA-N

Compound name

(5S,6R)-5,6-dihydroxy-4-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
Patents: 198.0892 Da
Monoisotopic Mass: 0.4
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]+	199.096476	141.6
[M+Na]+	221.078418	148.6
[M-H]-	197.081924	141.6
[M+NH4]+	216.123023	159.2
[M+K]+	237.052358	146.7
[M+H-H2O]+	181.086460	136.9
[M+HCOO]-	243.087401	158.8
[M+CH3COO]-	257.103051	179.9
[M+Na-2H]-	219.063866	142.3
[M]+	198.08865142	139.8
[M]-	198.08974858	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe