CID 114544

1,2-cycloheptanediol

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

C1CCC(C(CC1)O)O

InChI

InChI=1S/C7H14O2/c8-6-4-2-1-3-5-7(6)9/h6-9H,1-5H2

InChIKey

DCYPPXGEIQTVPI-UHFFFAOYSA-N

Compound name

cycloheptane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 854
Patents: 130.09938 Da
Monoisotopic Mass: 0.8
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]+	131.10666	122.5
[M+Na]+	153.08860	125.5
[M-H]-	129.09210	124.0
[M+NH4]+	148.13320	141.6
[M+K]+	169.06254	128.7
[M+H-H2O]+	113.09664	118.6
[M+HCOO]-	175.09758	140.1
[M+CH3COO]-	189.11323	169.0
[M+Na-2H]-	151.07405	127.0
[M]+	130.09883	113.9
[M]-	130.09993	113.9

Literature stripe

literature stripe

Patent stripe

patents stripe