CID 74445

Isophthalamide

Structural Information

Molecular Formula

C₈H₈N₂O₂

SMILES

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

InChI

InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)

InChIKey

QZUPTXGVPYNUIT-UHFFFAOYSA-N

Compound name

benzene-1,3-dicarboxamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 31
References: 11804
Patents: 164.05858 Da
Monoisotopic Mass: -0.2
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]+	165.065856	132.8
[M+Na]+	187.047798	139.8
[M-H]-	163.051304	135.9
[M+NH4]+	182.092403	152.1
[M+K]+	203.021738	138.2
[M+H-H2O]+	147.055840	126.7
[M+HCOO]-	209.056781	157.3
[M+CH3COO]-	223.072431	182.1
[M+Na-2H]-	185.033246	136.7
[M]+	164.05803142	129.3
[M]-	164.05912858	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe