CID 3070510

6-dibutylaminocomenic acid

Structural Information

Molecular Formula
C14H21NO5
SMILES
CCCCN(CCCC)C1=C(C(=O)C=C(O1)C(=O)O)O
InChI
InChI=1S/C14H21NO5/c1-3-5-7-15(8-6-4-2)13-12(17)10(16)9-11(20-13)14(18)19/h9,17H,3-8H2,1-2H3,(H,18,19)
InChIKey
LKYQGAQSEADTEV-UHFFFAOYSA-N
Compound name
6-(dibutylamino)-5-hydroxy-4-oxopyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.14197 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.14925 165.1
[M+Na]+ 306.13119 171.5
[M-H]- 282.13469 168.1
[M+NH4]+ 301.17579 178.9
[M+K]+ 322.10513 171.0
[M+H-H2O]+ 266.13923 158.1
[M+HCOO]- 328.14017 186.0
[M+CH3COO]- 342.15582 203.1
[M+Na-2H]- 304.11664 166.8
[M]+ 283.14142 170.5
[M]- 283.14252 170.5
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.