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

10
Annotation Hits: 22560
References: 800540
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]+	123.04406	121.6
[M+Na]+	145.02600	134.3
[M+NH4]+	140.07060	130.3
[M+K]+	160.99994	128.7
[M-H]-	121.02950	123.2
[M+Na-2H]-	143.01145	129.0
[M]+	122.03623	123.7
[M]-	122.03733	123.7

Literature stripe

literature stripe

Patent stripe

patents stripe