CID 77149

3598-31-0

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

CC1=CC(=C(C=C1C2=CC(=C(C=C2C)O)O)O)O

InChI

InChI=1S/C14H14O4/c1-7-3-11(15)13(17)5-9(7)10-6-14(18)12(16)4-8(10)2/h3-6,15-18H,1-2H3

InChIKey

XYSDSCUWKAPQBQ-UHFFFAOYSA-N

Compound name

4-(4,5-dihydroxy-2-methylphenyl)-5-methylbenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 246.0892 Da
Monoisotopic Mass: 2.9
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]+	247.096476	153.2
[M+Na]+	269.078418	163.2
[M-H]-	245.081924	156.3
[M+NH4]+	264.123023	168.8
[M+K]+	285.052358	158.7
[M+H-H2O]+	229.086460	147.4
[M+HCOO]-	291.087401	172.2
[M+CH3COO]-	305.103051	188.1
[M+Na-2H]-	267.063866	155.1
[M]+	246.08865142	153.1
[M]-	246.08974858	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe