CID 13269093

Catechol carbonate

Structural Information

Molecular Formula

C₇H₆O₄

SMILES

C1=CC=C(C(=C1)O)OC(=O)O

InChI

InChI=1S/C7H6O4/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4,8H,(H,9,10)

InChIKey

PCCSWTQMTKSYSH-UHFFFAOYSA-N

Compound name

(2-hydroxyphenyl) hydrogen carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1760
Patents: 154.02661 Da
Monoisotopic Mass: 1.2
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]+	155.033886	126.8
[M+Na]+	177.015828	135.1
[M-H]-	153.019334	128.4
[M+NH4]+	172.060433	146.5
[M+K]+	192.989768	133.9
[M+H-H2O]+	137.023870	121.8
[M+HCOO]-	199.024811	149.2
[M+CH3COO]-	213.040461	168.7
[M+Na-2H]-	175.001276	133.2
[M]+	154.02606142	127.0
[M]-	154.02715858	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe