CID 16252

Centalun

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC(C#C)(C(C1=CC=CC=C1)O)O

InChI

InChI=1S/C11H12O2/c1-3-11(2,13)10(12)9-7-5-4-6-8-9/h1,4-8,10,12-13H,2H3

InChIKey

GQOXDWHRXDPZJK-UHFFFAOYSA-N

Compound name

2-methyl-1-phenylbut-3-yne-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 11
Patents: 176.08372 Da
Monoisotopic Mass: 0.7
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]+	177.090996	144.7
[M+Na]+	199.072938	153.4
[M-H]-	175.076444	144.4
[M+NH4]+	194.117543	161.3
[M+K]+	215.046878	149.2
[M+H-H2O]+	159.080980	133.9
[M+HCOO]-	221.081921	158.2
[M+CH3COO]-	235.097571	184.4
[M+Na-2H]-	197.058386	148.9
[M]+	176.08317142	137.4
[M]-	176.08426858	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe