CID 510627

Benzenebutanoic acid, 2-(3-cyanopropoxy)-5-methyl-a,g-dioxo-

Structural Information

Molecular Formula
C15H15NO5
SMILES
CC1=CC(=C(C=C1)OCCCC#N)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C15H15NO5/c1-10-4-5-14(21-7-3-2-6-16)11(8-10)12(17)9-13(18)15(19)20/h4-5,8H,2-3,7,9H2,1H3,(H,19,20)
InChIKey
XYOVLJJEXZLGQM-UHFFFAOYSA-N
Compound name
4-[2-(3-cyanopropoxy)-5-methylphenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.09503 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.10231 165.7
[M+Na]+ 312.08425 173.7
[M-H]- 288.08775 167.4
[M+NH4]+ 307.12885 178.7
[M+K]+ 328.05819 171.2
[M+H-H2O]+ 272.09229 152.7
[M+HCOO]- 334.09323 182.2
[M+CH3COO]- 348.10888 211.0
[M+Na-2H]- 310.06970 165.3
[M]+ 289.09448 164.2
[M]- 289.09558 164.2
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.