CID 23012

6512-83-0

Structural Information

Molecular Formula

C₁₄H₁₀O₄Se₂

SMILES

C1=CC=C(C(=C1)C(=O)O)[Se][Se]C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H10O4Se2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)

InChIKey

KQOVQKHBCWQFCJ-UHFFFAOYSA-N

Compound name

2-[(2-carboxyphenyl)diselanyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 401.89096 Da
Monoisotopic Mass: None
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]+	402.898236	183.9
[M+Na]+	424.880178	189.2
[M-H]-	400.883684	186.9
[M+NH4]+	419.924783	197.0
[M+K]+	440.854118	184.8
[M+H-H2O]+	384.888220	175.3
[M+HCOO]-	446.889161	202.4
[M+CH3COO]-	460.904811	198.3
[M+Na-2H]-	422.865626	183.6
[M]+	401.89041142	183.7
[M]-	401.89150858	183.7

Literature stripe

literature stripe

Patent stripe

patents stripe