CID 504944

4-(n-isopentylanilino)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C15H19NO4
SMILES
CC(C)CCN(C1=CC=CC=C1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C15H19NO4/c1-11(2)8-9-16(12-6-4-3-5-7-12)14(18)10-13(17)15(19)20/h3-7,11H,8-10H2,1-2H3,(H,19,20)
InChIKey
NQCZRKMWOSVEBV-UHFFFAOYSA-N
Compound name
4-[N-(3-methylbutyl)anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1314 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13868 165.2
[M+Na]+ 300.12062 168.6
[M-H]- 276.12412 168.0
[M+NH4]+ 295.16522 180.2
[M+K]+ 316.09456 168.2
[M+H-H2O]+ 260.12866 158.1
[M+HCOO]- 322.12960 185.3
[M+CH3COO]- 336.14525 203.6
[M+Na-2H]- 298.10607 164.5
[M]+ 277.13085 167.0
[M]- 277.13195 167.0
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.