CID 243

Benzoic acid

Structural Information

Molecular Formula

C₇H₆O₂

SMILES

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

InChI

InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

InChIKey

WPYMKLBDIGXBTP-UHFFFAOYSA-N

Compound name

benzoic acid

Related CIDs

2D Structure

compound 2d structure

11
Annotation Hits: 22633
References: 367598
Patents: 122.03678 Da
Monoisotopic Mass: 1.9
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]+	123.044056	120.5
[M+Na]+	145.025998	128.4
[M-H]-	121.029504	123.2
[M+NH4]+	140.070603	142.1
[M+K]+	160.999938	127.0
[M+H-H2O]+	105.034040	115.6
[M+HCOO]-	167.034981	144.0
[M+CH3COO]-	181.050631	166.6
[M+Na-2H]-	143.011446	128.2
[M]+	122.03623142	119.4
[M]-	122.03732858	119.4

Literature stripe

literature stripe

Patent stripe

patents stripe