CID 3070509

6-dipropylaminocomenic acid

Structural Information

Molecular Formula
C12H17NO5
SMILES
CCCN(CCC)C1=C(C(=O)C=C(O1)C(=O)O)O
InChI
InChI=1S/C12H17NO5/c1-3-5-13(6-4-2)11-10(15)8(14)7-9(18-11)12(16)17/h7,15H,3-6H2,1-2H3,(H,16,17)
InChIKey
PGQDYJKCRCCPMW-UHFFFAOYSA-N
Compound name
6-(dipropylamino)-5-hydroxy-4-oxopyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.11067 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.11795 155.7
[M+Na]+ 278.09989 163.0
[M-H]- 254.10339 159.1
[M+NH4]+ 273.14449 170.7
[M+K]+ 294.07383 162.9
[M+H-H2O]+ 238.10793 149.1
[M+HCOO]- 300.10887 177.2
[M+CH3COO]- 314.12452 197.1
[M+Na-2H]- 276.08534 158.5
[M]+ 255.11012 160.4
[M]- 255.11122 160.4
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.