CID 2758729

5,7-dodecadiynedioic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
C(CC#CC#CCCCC(=O)O)CC(=O)O
InChI
InChI=1S/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5-10H2,(H,13,14)(H,15,16)
InChIKey
SVCWXPPYJQWHRS-UHFFFAOYSA-N
Compound name
dodeca-5,7-diynedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

222.0892 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 159.0
[M+Na]+ 245.078418 167.1
[M-H]- 221.081924 157.9
[M+NH4]+ 240.123023 170.1
[M+K]+ 261.052358 163.8
[M+H-H2O]+ 205.086460 145.6
[M+HCOO]- 267.087401 165.8
[M+CH3COO]- 281.103051 209.1
[M+Na-2H]- 243.063866 157.8
[M]+ 222.08865142 151.6
[M]- 222.08974858 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe