CID 12820283

Bicyclo[1.1.1]pentane-1,3-dicarboxylic acid

Structural Information

Molecular Formula

C₇H₈O₄

SMILES

C1C2(CC1(C2)C(=O)O)C(=O)O

InChI

InChI=1S/C7H8O4/c8-4(9)6-1-7(2-6,3-6)5(10)11/h1-3H2,(H,8,9)(H,10,11)

InChIKey

SBLRPOGZAJTJEG-UHFFFAOYSA-N

Compound name

bicyclo[1.1.1]pentane-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 130
Patents: 156.04225 Da
Monoisotopic Mass: -0.4
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]+	157.049526	155.9
[M+Na]+	179.031468	158.6
[M-H]-	155.034974	157.0
[M+NH4]+	174.076073	161.0
[M+K]+	195.005408	164.7
[M+H-H2O]+	139.039510	143.4
[M+HCOO]-	201.040451	165.9
[M+CH3COO]-	215.056101	201.7
[M+Na-2H]-	177.016916	160.4
[M]+	156.04170142	179.6
[M]-	156.04279858	179.6

Literature stripe

literature stripe

Patent stripe

patents stripe