CID 371

Acetylenedicarboxylic acid

Structural Information

Molecular Formula

C₄H₂O₄

SMILES

C(#CC(=O)O)C(=O)O

InChI

InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)

InChIKey

YTIVTFGABIZHHX-UHFFFAOYSA-N

Compound name

but-2-ynedioic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 39
References: 26944
Patents: 113.99531 Da
Monoisotopic Mass: 0.1
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]+	115.00259	120.6
[M+Na]+	136.98453	130.3
[M-H]-	112.98803	118.4
[M+NH4]+	132.02913	139.5
[M+K]+	152.95847	129.4
[M+H-H2O]+	96.992570	110.8
[M+HCOO]-	158.99351	136.2
[M+CH3COO]-	173.00916	171.0
[M+Na-2H]-	134.96998	124.5
[M]+	113.99476	114.5
[M]-	113.99586	114.5

Literature stripe

literature stripe

Patent stripe

patents stripe