CID 13035019

Resorcinol compound 6

Structural Information

Molecular Formula

C₁₄H₁₂O₄

SMILES

C1OC2=C(O1)C=C(C=C2)CC3=C(C=C(C=C3)O)O

InChI

InChI=1S/C14H12O4/c15-11-3-2-10(12(16)7-11)5-9-1-4-13-14(6-9)18-8-17-13/h1-4,6-7,15-16H,5,8H2

InChIKey

KUMBCKZCFIONIT-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 244.07356 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]+	245.080836	150.7
[M+Na]+	267.062778	159.7
[M-H]-	243.066284	157.8
[M+NH4]+	262.107383	167.2
[M+K]+	283.036718	157.9
[M+H-H2O]+	227.070820	145.1
[M+HCOO]-	289.071761	170.3
[M+CH3COO]-	303.087411	163.9
[M+Na-2H]-	265.048226	157.0
[M]+	244.07301142	152.6
[M]-	244.07410858	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe