CID 1017

Phthalic acid

Structural Information

Molecular Formula

C₈H₆O₄

SMILES

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

InChI

InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChIKey

XNGIFLGASWRNHJ-UHFFFAOYSA-N

Compound name

phthalic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 5018
References: 125079
Patents: 166.02661 Da
Monoisotopic Mass: 0.7
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]+	167.033886	129.9
[M+Na]+	189.015828	137.7
[M-H]-	165.019334	131.4
[M+NH4]+	184.060433	148.9
[M+K]+	204.989768	136.2
[M+H-H2O]+	149.023870	124.9
[M+HCOO]-	211.024811	151.1
[M+CH3COO]-	225.040461	172.5
[M+Na-2H]-	187.001276	134.6
[M]+	166.02606142	129.2
[M]-	166.02715858	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe