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

26129
Patents

113.99531 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.