CID 8496

Isophthalic acid

Structural Information

Molecular Formula

C₈H₆O₄

SMILES

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

InChI

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

InChIKey

QQVIHTHCMHWDBS-UHFFFAOYSA-N

Compound name

benzene-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 289
References: 77407
Patents: 166.02661 Da
Monoisotopic Mass: 1.7
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]+	167.03389	129.9
[M+Na]+	189.01583	137.7
[M-H]-	165.01933	131.4
[M+NH4]+	184.06043	148.9
[M+K]+	204.98977	136.2
[M+H-H2O]+	149.02387	124.9
[M+HCOO]-	211.02481	151.1
[M+CH3COO]-	225.04046	172.5
[M+Na-2H]-	187.00128	134.6
[M]+	166.02606	129.2
[M]-	166.02716	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe