CID 6328571

Ns00127194

Structural Information

Molecular Formula

C₇H₆O₄

SMILES

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

InChI

InChI=1S/C7H6O4/c8-7(9)5-3-1-2-4-6(5)11-10/h1-4,10H,(H,8,9)

InChIKey

ZHBYCCVSWKWSMR-UHFFFAOYSA-N

Compound name

2-hydroperoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 445
Patents: 154.02661 Da
Monoisotopic Mass: 1.1
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]+	155.033886	126.6
[M+Na]+	177.015828	134.8
[M-H]-	153.019334	128.1
[M+NH4]+	172.060433	146.2
[M+K]+	192.989768	133.5
[M+H-H2O]+	137.023870	121.5
[M+HCOO]-	199.024811	148.9
[M+CH3COO]-	213.040461	169.4
[M+Na-2H]-	175.001276	133.0
[M]+	154.02606142	126.8
[M]-	154.02715858	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe