CID 14979625

3938-10-1

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

CC1=CC(=C(C(=C1C)C)O)O

InChI

InChI=1S/C9H12O2/c1-5-4-8(10)9(11)7(3)6(5)2/h4,10-11H,1-3H3

InChIKey

DEIKGXRMQUHZJD-UHFFFAOYSA-N

Compound name

3,4,5-trimethylbenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 312
Patents: 152.08372 Da
Monoisotopic Mass: 2.3
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]+	153.09100	129.0
[M+Na]+	175.07294	139.3
[M-H]-	151.07644	131.4
[M+NH4]+	170.11754	150.1
[M+K]+	191.04688	136.8
[M+H-H2O]+	135.08098	124.8
[M+HCOO]-	197.08192	151.0
[M+CH3COO]-	211.09757	174.8
[M+Na-2H]-	173.05839	133.6
[M]+	152.08317	129.7
[M]-	152.08427	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe