CID 167717834

2-(hept-6-yn-1-yl)propanedioic acid

Structural Information

Molecular Formula
C10H14O4
SMILES
C#CCCCCCC(C(=O)O)C(=O)O
InChI
InChI=1S/C10H14O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h1,8H,3-7H2,(H,11,12)(H,13,14)
InChIKey
QNTYJXVBBNVWQY-UHFFFAOYSA-N
Compound name
2-hept-6-ynylpropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

198.0892 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.096476 144.8
[M+Na]+ 221.078418 151.9
[M-H]- 197.081924 141.7
[M+NH4]+ 216.123023 160.5
[M+K]+ 237.052358 150.0
[M+H-H2O]+ 181.086460 134.1
[M+HCOO]- 243.087401 157.8
[M+CH3COO]- 257.103051 189.2
[M+Na-2H]- 219.063866 144.8
[M]+ 198.08865142 140.3
[M]- 198.08974858 140.3
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

patents stripe