CID 9958

4-methylcatechol

Structural Information

Molecular Formula

C₇H₈O₂

SMILES

CC1=CC(=C(C=C1)O)O

InChI

InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

InChIKey

ZBCATMYQYDCTIZ-UHFFFAOYSA-N

Compound name

4-methylbenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 228
References: 8221
Patents: 124.05243 Da
Monoisotopic Mass: 1.4
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]+	125.059706	121.1
[M+Na]+	147.041648	130.4
[M-H]-	123.045154	123.0
[M+NH4]+	142.086253	142.7
[M+K]+	163.015588	128.3
[M+H-H2O]+	107.049690	116.8
[M+HCOO]-	169.050631	143.9
[M+CH3COO]-	183.066281	166.3
[M+Na-2H]-	145.027096	128.1
[M]+	124.05188142	120.2
[M]-	124.05297858	120.2

Literature stripe

literature stripe

Patent stripe

patents stripe